NAME: L-Iditol
PRECURSORMZ: 181.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C6H14O6
Ontology: Sugar alcohols
INCHIKEY: FBPFZTCFMRRESA-UNTFVMJOSA-N
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
RETENTIONTIME: 
CCS: 132.9250301
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
180	58
181	1000

NAME: 4-Hydroxy-3-methoxycinnamaldehyde
PRECURSORMZ: 177.0557177
PRECURSORTYPE: [M-H]-
FORMULA: C10H10O3
Ontology: Methoxyphenols
INCHIKEY: DKZBBWMURDFHNE-NSCUHMNNSA-N
SMILES: COC1=C(O)C=CC(\C=C\C=O)=C1
RETENTIONTIME: 
CCS: 137.548658
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
161	1000
162	669

NAME: 4-Hydroxy-3-methoxycinnamaldehyde
PRECURSORMZ: 177.0557177
PRECURSORTYPE: [M-H]-
FORMULA: C10H10O3
Ontology: Methoxyphenols
INCHIKEY: DKZBBWMURDFHNE-NSCUHMNNSA-N
SMILES: COC1=C(O)C=CC(\C=C\C=O)=C1
RETENTIONTIME: 
CCS: 137.548658
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
176	51
177	1000

NAME: Ketoisoleucine
PRECURSORMZ: 129.0557177
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O3
Ontology: Short-chain keto acids and derivatives
INCHIKEY: JVQYSWDUAOAHFM-UHFFFAOYNA-N
SMILES: CCC(C)C(=O)C(O)=O
RETENTIONTIME: 
CCS: 128.0458945
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
128	145
129	1000

NAME: Isopentenyladenine
PRECURSORMZ: 202.1098189
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N5
Ontology: 6-alkylaminopurines
INCHIKEY: HYVABZIGRDEKCD-UHFFFAOYSA-N
SMILES: CC(C)=CCNC1=C2NC=NC2=NC=N1
RETENTIONTIME: 
CCS: 148.2486578
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
201	48
202	1000

NAME: cis-Aconitate
PRECURSORMZ: 173.0091614
PRECURSORTYPE: [M-H]-
FORMULA: C6H6O6
Ontology: Tricarboxylic acids and derivatives
INCHIKEY: GTZCVFVGUGFEME-IWQZZHSRSA-N
SMILES: OC(=O)C\C(=C\C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 129.6078048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
84	246
85	1000

NAME: 4-Hydroxy-3-methoxycinnamaldehyde
PRECURSORMZ: 177.0557177
PRECURSORTYPE: [M-H]-
FORMULA: C10H10O3
Ontology: Methoxyphenols
INCHIKEY: DKZBBWMURDFHNE-NSCUHMNNSA-N
SMILES: COC1=C(O)C=CC(\C=C\C=O)=C1
RETENTIONTIME: 
CCS: 137.548658
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
161	93
162	1000

NAME: Citrate
PRECURSORMZ: 191.0197261
PRECURSORTYPE: [M-H]-
FORMULA: C6H8O7
Ontology: Tricarboxylic acids and derivatives
INCHIKEY: KRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 132.8436043
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
111	68
190	106
191	1000

NAME: Adenine
PRECURSORMZ: 134.0472187
PRECURSORTYPE: [M-H]-
FORMULA: C5H5N5
Ontology: 6-aminopurines
INCHIKEY: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: NC1=C2N=CN=C2NC=N1
RETENTIONTIME: 
CCS: 122.1769505
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
107	165
133	120
134	1000

NAME: Adenine
PRECURSORMZ: 134.0472187
PRECURSORTYPE: [M-H]-
FORMULA: C5H5N5
Ontology: 6-aminopurines
INCHIKEY: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: NC1=C2N=CN=C2NC=N1
RETENTIONTIME: 
CCS: 122.1769505
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
133	83
134	1000

NAME: GLYCEROL
PRECURSORMZ: 91.04006767
PRECURSORTYPE: [M-H]-
FORMULA: C3H8O3
Ontology: Sugar alcohols
INCHIKEY: PEDCQBHIVMGVHV-UHFFFAOYSA-N
SMILES: OCC(O)CO
RETENTIONTIME: 
CCS: 124.4378724
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
44	344
45	1000
90	48
91	106

NAME: (-)-Shikimic acid
PRECURSORMZ: 173.0455469
PRECURSORTYPE: [M-H]-
FORMULA: C7H10O5
Ontology: Shikimic acids and derivatves
INCHIKEY: JXOHGGNKMLTUBP-HSUXUTPPSA-N
SMILES: O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 132.4589604
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
155	45
172	108
173	1000

NAME: Sucrose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 174.5740712
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
89	216
119	104
161	49
178	47
179	409
340	238
341	1000

NAME: PCP
PRECURSORMZ: 262.8397267
PRECURSORTYPE: [M-H]-
FORMULA: C6HCl5O
Ontology: P-chlorophenols
INCHIKEY: IZUPBVBPLAPZRR-UHFFFAOYSA-N
SMILES: OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
RETENTIONTIME: 
CCS: 121.2901952
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
262	558
263	1000

NAME: PCP
PRECURSORMZ: 262.8397267
PRECURSORTYPE: [M-H]-
FORMULA: C6HCl5O
Ontology: P-chlorophenols
INCHIKEY: IZUPBVBPLAPZRR-UHFFFAOYSA-N
SMILES: OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
RETENTIONTIME: 
CCS: 121.2901952
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
262	1000
263	884

NAME: PCP
PRECURSORMZ: 262.8397267
PRECURSORTYPE: [M-H]-
FORMULA: C6HCl5O
Ontology: P-chlorophenols
INCHIKEY: IZUPBVBPLAPZRR-UHFFFAOYSA-N
SMILES: OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
RETENTIONTIME: 
CCS: 121.2901952
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
262	505
263	1000

NAME: Sucrose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 174.5740712
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
340	143
341	1000

NAME: Adenosine-5'-phosphosulfate sodium salt
PRECURSORMZ: 426.0126233
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O10PS
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: IRLPACMLTUPBCL-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 179.7622137
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
345	126
346	1000
347	38

NAME: Adenosine-3',5'-diphosphate Sodium salt
PRECURSORMZ: 426.0221392
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N5O10P2
Ontology: Purine ribonucleoside 3',5'-bisphosphates
INCHIKEY: WHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 179.2696173
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
425	415
426	1000

NAME: cis-Aconitate
PRECURSORMZ: 173.0091614
PRECURSORTYPE: [M-H]-
FORMULA: C6H6O6
Ontology: Tricarboxylic acids and derivatives
INCHIKEY: GTZCVFVGUGFEME-IWQZZHSRSA-N
SMILES: OC(=O)C\C(=C\C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 129.6078048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
85	94
129	365
172	85
173	1000

NAME: Adenosine 5'-monophosphate
PRECURSORMZ: 346.0558083
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O7P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 170.2284352
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78	34
79	74
97	34
345	384
346	1000

NAME: METHYLMALONIC ACID
PRECURSORMZ: 117.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C4H6O4
Ontology: Dicarboxylic acids and derivatives
INCHIKEY: ZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES: CC(C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 122.3292195
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
73	1000

NAME: GLYCEROL
PRECURSORMZ: 91.04006767
PRECURSORTYPE: [M-H]-
FORMULA: C3H8O3
Ontology: Sugar alcohols
INCHIKEY: PEDCQBHIVMGVHV-UHFFFAOYSA-N
SMILES: OCC(O)CO
RETENTIONTIME: 
CCS: 124.4378724
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
44	180
45	1000

NAME: Pantothenate
PRECURSORMZ: 218.1033962
PRECURSORTYPE: [M-H]-
FORMULA: C9H17NO5
Ontology: Secondary alcohols
INCHIKEY: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)[C@@H](O)C(O)=NCCC(O)=O
RETENTIONTIME: 
CCS: 149.1912323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
88	78
217	63
218	1000

NAME: Pantothenate
PRECURSORMZ: 218.1033962
PRECURSORTYPE: [M-H]-
FORMULA: C9H17NO5
Ontology: Secondary alcohols
INCHIKEY: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)[C@@H](O)C(O)=NCCC(O)=O
RETENTIONTIME: 
CCS: 149.1912323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
71	79
88	1000
145	90
146	965
147	30
217	132
218	593

NAME: 2-METHYLLACTIC ACID
PRECURSORMZ: 103.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C4H8O3
Ontology: Alpha hydroxy acids and derivatives
INCHIKEY: BWLBGMIXKSTLSX-UHFFFAOYSA-N
SMILES: CC(C)(O)C(O)=O
RETENTIONTIME: 
CCS: 123.5161787
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
102	223
103	1000

NAME: 2'-Deoxyadenosine 5'-monophosphate
PRECURSORMZ: 330.0608937
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O6P
Ontology: Purine 2'-deoxyribonucleoside monophosphates
INCHIKEY: KHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES: NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)C2=NC=N1
RETENTIONTIME: 
CCS: 168.2815969
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
329	61
330	1000

NAME: D-(+)-Galacturonic acid
PRECURSORMZ: 193.0353762
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O7
Ontology: Glucuronic acid derivatives
INCHIKEY: AEMOLEFTQBMNLQ-YMDCURPLSA-N
SMILES: OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 132.9513007
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
192	143
193	1000

NAME: 4-Methyl-2-oxopentanoate
PRECURSORMZ: 129.0557177
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O3
Ontology: Short-chain keto acids and derivatives
INCHIKEY: BKAJNAXTPSGJCU-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)C(O)=O
RETENTIONTIME: 
CCS: 128.0203825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
128	97
129	1000

NAME: 7-HYDROXY-4-METHYLCOUMARIN
PRECURSORMZ: 175.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C10H8O3
Ontology: 7-hydroxycoumarins
INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N
SMILES: CC1=CC(=O)OC2=C1C=CC(O)=C2
RETENTIONTIME: 
CCS: 134.0248643
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
174	143
175	1000

NAME: 7-HYDROXY-4-METHYLCOUMARIN
PRECURSORMZ: 175.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C10H8O3
Ontology: 7-hydroxycoumarins
INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N
SMILES: CC1=CC(=O)OC2=C1C=CC(O)=C2
RETENTIONTIME: 
CCS: 134.0248643
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
119	31
131	36
132	33
133	140
147	66
173	53
174	239
175	1000

NAME: D-Glucosamine-6-phosphate
PRECURSORMZ: 258.0384269
PRECURSORTYPE: [M-H]-
FORMULA: C6H14NO8P
Ontology: Hexose phosphates
INCHIKEY: XHMJOUIAFHJHBW-UKFBFLRUSA-N
SMILES: N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.7582167
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
257	49
258	1000

NAME: URACIL
PRECURSORMZ: 111.0200009
PRECURSORTYPE: [M-H]-
FORMULA: C4H4N2O2
Ontology: Pyrimidones
INCHIKEY: ISAKRJDGNUQOIC-UHFFFAOYSA-N
SMILES: OC1=NC(O)=NC=C1
RETENTIONTIME: 
CCS: 117.4709453
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
110	58
111	1000

NAME: Guanosine-5'-diphosphate sodium salt
PRECURSORMZ: 442.0170538
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N5O11P2
Ontology: Purine ribonucleoside diphosphates
INCHIKEY: QGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 182.3622157
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
441	368
442	1000

NAME: 7-HYDROXY-4-METHYLCOUMARIN
PRECURSORMZ: 175.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C10H8O3
Ontology: 7-hydroxycoumarins
INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N
SMILES: CC1=CC(=O)OC2=C1C=CC(O)=C2
RETENTIONTIME: 
CCS: 134.0248643
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
174	402
175	1000

NAME: 2'-Deoxyadenosine 5'-monophosphate
PRECURSORMZ: 330.0608937
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O6P
Ontology: Purine 2'-deoxyribonucleoside monophosphates
INCHIKEY: KHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES: NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)C2=NC=N1
RETENTIONTIME: 
CCS: 168.2815969
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
79	35
134	48
195	30
329	208
330	1000

NAME: Adenosine 5'-monophosphate
PRECURSORMZ: 346.0558083
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O7P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 170.2284352
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	447
79	1000
97	185
134	258

NAME: 3-Phospho-D-glycerate
PRECURSORMZ: 184.9856631
PRECURSORTYPE: [M-H]-
FORMULA: C3H7O7P
Ontology: Sugar acids and derivatives
INCHIKEY: OSJPPGNTCRNQQC-UWTATZPHSA-N
SMILES: O[C@H](COP(O)(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 130.3451365
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
184	127
185	1000

NAME: Geranylgeranyl pyrophosphate ammonium salt
PRECURSORMZ: 449.186351
PRECURSORTYPE: [M-H]-
FORMULA: C20H36O7P2
Ontology: Acyclic diterpenoids
INCHIKEY: OINNEUNVOZHBOX-QIRCYJPONA-N
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
RETENTIONTIME: 
CCS: 206.6889771
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
79	1000

NAME: Geranylgeranyl pyrophosphate ammonium salt
PRECURSORMZ: 449.186351
PRECURSORTYPE: [M-H]-
FORMULA: C20H36O7P2
Ontology: Acyclic diterpenoids
INCHIKEY: OINNEUNVOZHBOX-QIRCYJPONA-N
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
RETENTIONTIME: 
CCS: 206.6889771
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	77
79	1000

NAME: Carnosine
PRECURSORMZ: 225.0993138
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N4O3
Ontology: Hybrid peptides
INCHIKEY: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: NCCC(O)=N[C@@H](CC1=CN=CN1)C(O)=O
RETENTIONTIME: 
CCS: 149.8669213
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
224	39
225	1000

NAME: Adenosine-5'-phosphosulfate sodium salt
PRECURSORMZ: 426.0126233
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O10PS
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: IRLPACMLTUPBCL-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 179.7622137
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
425	283
426	1000

NAME: 2'-Deoxyinosine
PRECURSORMZ: 251.0785784
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O4
Ontology: Purine 2'-deoxyribonucleosides
INCHIKEY: VGONTNSXDCQUGY-RRKCRQDMSA-N
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 156.3090384
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
134	169
135	1000
161	34
251	253

NAME: 2'-Deoxyinosine
PRECURSORMZ: 251.0785784
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O4
Ontology: Purine 2'-deoxyribonucleosides
INCHIKEY: VGONTNSXDCQUGY-RRKCRQDMSA-N
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 156.3090384
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
108	73
132	88
134	184
135	1000

NAME: Adenosine-5'-phosphosulfate sodium salt
PRECURSORMZ: 426.0126233
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O10PS
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: IRLPACMLTUPBCL-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 179.7622137
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
345	114
346	530
425	506
426	1000

NAME: 2'-Deoxyinosine-5'-triphosphate trisodium salt
PRECURSORMZ: 490.9775711
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N4O13P3
Ontology: Purine 2'-deoxyribonucleoside triphosphates
INCHIKEY: UFJPAQSLHAGEBL-RRKCRQDMSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O
RETENTIONTIME: 
CCS: 187.1442351
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
159	1000
177	205

NAME: Adenosine-5'-phosphosulfate sodium salt
PRECURSORMZ: 426.0126233
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O10PS
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: IRLPACMLTUPBCL-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 179.7622137
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
79	1000

NAME: Adenosine-3',5'-diphosphate Sodium salt
PRECURSORMZ: 426.0221392
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N5O10P2
Ontology: Purine ribonucleoside 3',5'-bisphosphates
INCHIKEY: WHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 179.2696173
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
425	283
426	1000

NAME: 2-Deoxyribose 5'-phosphate
PRECURSORMZ: 213.0169632
PRECURSORTYPE: [M-H]-
FORMULA: C5H11O7P
Ontology: Pentose phosphates
INCHIKEY: KKZFLSZAWCYPOC-PYHARJCCSA-N
SMILES: OC1C[C@H](O)[C@@H](COP(O)(O)=O)O1
RETENTIONTIME: 
CCS: 138.1910443
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
79	194
96	246
97	1000

NAME: 2'-Deoxyuridine-5'-monophosphate
PRECURSORMZ: 307.0336759
PRECURSORTYPE: [M-H]-
FORMULA: C9H13N2O8P
Ontology: Pyrimidine 2'-deoxyribonucleoside monophosphates
INCHIKEY: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 161.7854322
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
79	342
97	68
110	60
111	1000
195	429

NAME: Geranylgeranyl pyrophosphate ammonium salt
PRECURSORMZ: 449.186351
PRECURSORTYPE: [M-H]-
FORMULA: C20H36O7P2
Ontology: Acyclic diterpenoids
INCHIKEY: OINNEUNVOZHBOX-QIRCYJPONA-N
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
RETENTIONTIME: 
CCS: 206.6889771
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78	350
79	1000
449	56

NAME: Adenosine 5'-diphosphate
PRECURSORMZ: 426.0221392
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N5O10P2
Ontology: Purine ribonucleoside diphosphates
INCHIKEY: XTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 180.3061453
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
425	121
426	1000

NAME: 2-Mercaptoethanesulfonic acid
PRECURSORMZ: 140.9685599
PRECURSORTYPE: [M-H]-
FORMULA: C2H6O3S2
Ontology: Organosulfonic acids
INCHIKEY: ZNEWHQLOPFWXOF-UHFFFAOYSA-N
SMILES: OS(=O)(=O)CCS
RETENTIONTIME: 
CCS: 132.8537933
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
140	100
141	1000

NAME: Nicotinamide hypoxanthine dinucleotide sodium salt
PRECURSORMZ: 664.0931381
PRECURSORTYPE: [M-H]-
FORMULA: C21H27N6O15P2
Ontology: (5'->5')-dinucleotides
INCHIKEY: SENPVEZBRZQVST-HISDBWNOSA-O
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[N+]4=CC=CC(=C4)C(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 218.4993417
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
663	365
664	1000

NAME: Acetyl coenzyme A (C2:0)
PRECURSORMZ: 808.1184985
PRECURSORTYPE: [M-H]-
FORMULA: C23H38N7O17P3S
Ontology: Acyl CoAs
INCHIKEY: ZSLZBFCDCINBPY-KMYLAXNMSA-N
SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
RETENTIONTIME: 
CCS: 247.7615566
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
807	283
808	1000

NAME: Acetyl coenzyme A (C2:0)
PRECURSORMZ: 808.1184985
PRECURSORTYPE: [M-H]-
FORMULA: C23H38N7O17P3S
Ontology: Acyl CoAs
INCHIKEY: ZSLZBFCDCINBPY-KMYLAXNMSA-N
SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
RETENTIONTIME: 
CCS: 247.7615566
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
807	626
808	763

NAME: 2'-Deoxyinosine
PRECURSORMZ: 251.0785784
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O4
Ontology: Purine 2'-deoxyribonucleosides
INCHIKEY: VGONTNSXDCQUGY-RRKCRQDMSA-N
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 156.3090384
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
134	373
135	1000
161	85
251	39

NAME: Adenosine 3':5'-cyclicmonophosphate
PRECURSORMZ: 328.0452436
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N5O6P
Ontology: 3',5'-cyclic purine nucleotides
INCHIKEY: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 167.0918046
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
327	115
328	1000

NAME: CITRACONIC ACID
PRECURSORMZ: 129.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C5H6O4
Ontology: Methyl-branched fatty acids
INCHIKEY: HNEGQIOMVPPMNR-IHWYPQMZSA-N
SMILES: C\C(=C\C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 123.7364894
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
84	296
85	1000
129	113

NAME: Adenosine-3',5'-diphosphate Sodium salt
PRECURSORMZ: 426.0221392
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N5O10P2
Ontology: Purine ribonucleoside 3',5'-bisphosphates
INCHIKEY: WHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 179.2696173
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	129
79	569
134	1000
158	135

NAME: Nicotinamide hypoxanthine dinucleotide sodium salt
PRECURSORMZ: 664.0931381
PRECURSORTYPE: [M-H]-
FORMULA: C21H27N6O15P2
Ontology: (5'->5')-dinucleotides
INCHIKEY: SENPVEZBRZQVST-HISDBWNOSA-O
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[N+]4=CC=CC(=C4)C(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 218.4993417
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
540	156
541	1000
542	372

NAME: Geranylgeranyl pyrophosphate ammonium salt
PRECURSORMZ: 449.186351
PRECURSORTYPE: [M-H]-
FORMULA: C20H36O7P2
Ontology: Acyclic diterpenoids
INCHIKEY: OINNEUNVOZHBOX-QIRCYJPONA-N
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
RETENTIONTIME: 
CCS: 206.6889771
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
448	538
449	1000

NAME: Geranylgeranyl pyrophosphate ammonium salt
PRECURSORMZ: 449.186351
PRECURSORTYPE: [M-H]-
FORMULA: C20H36O7P2
Ontology: Acyclic diterpenoids
INCHIKEY: OINNEUNVOZHBOX-QIRCYJPONA-N
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
RETENTIONTIME: 
CCS: 206.6889771
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
448	142
449	1000

NAME: 2'-Deoxyinosine
PRECURSORMZ: 251.0785784
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O4
Ontology: Purine 2'-deoxyribonucleosides
INCHIKEY: VGONTNSXDCQUGY-RRKCRQDMSA-N
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 156.3090384
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
250	98
251	1000

NAME: 2'-Deoxyinosine
PRECURSORMZ: 251.0785784
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O4
Ontology: Purine 2'-deoxyribonucleosides
INCHIKEY: VGONTNSXDCQUGY-RRKCRQDMSA-N
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 156.3090384
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
135	153
250	278
251	1000

NAME: Adenosine 5'-monophosphate
PRECURSORMZ: 346.0558083
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O7P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 170.2284352
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
78	338
79	1000
96	84
97	281
134	39
345	99
346	306

NAME: Nicotinamide hypoxanthine dinucleotide sodium salt
PRECURSORMZ: 664.0931381
PRECURSORTYPE: [M-H]-
FORMULA: C21H27N6O15P2
Ontology: (5'->5')-dinucleotides
INCHIKEY: SENPVEZBRZQVST-HISDBWNOSA-O
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[N+]4=CC=CC(=C4)C(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 218.4993417
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
541	644
542	1000
543	573

NAME: 2'-Deoxyinosine-5'-triphosphate trisodium salt
PRECURSORMZ: 490.9775711
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N4O13P3
Ontology: Purine 2'-deoxyribonucleoside triphosphates
INCHIKEY: UFJPAQSLHAGEBL-RRKCRQDMSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O
RETENTIONTIME: 
CCS: 187.1442351
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
490	809
491	1000

NAME: Adenosine 5'-monophosphate
PRECURSORMZ: 346.0558083
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O7P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 170.2284352
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78	300
79	1000
97	192
134	200
345	48

NAME: Acetyl coenzyme A (C2:0)
PRECURSORMZ: 808.1184985
PRECURSORTYPE: [M-H]-
FORMULA: C23H38N7O17P3S
Ontology: Acyl CoAs
INCHIKEY: ZSLZBFCDCINBPY-KMYLAXNMSA-N
SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
RETENTIONTIME: 
CCS: 247.7615566
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
807	387
808	1000

NAME: Adenosine-3',5'-diphosphate Sodium salt
PRECURSORMZ: 426.0221392
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N5O10P2
Ontology: Purine ribonucleoside 3',5'-bisphosphates
INCHIKEY: WHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 179.2696173
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	120
79	381
134	1000
159	297

NAME: Cytidine-5'-diphosphate
PRECURSORMZ: 402.0109058
PRECURSORTYPE: [M-H]-
FORMULA: C9H15N3O11P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: ZWIADYZPOWUWEW-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 175.4100076
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
401	197
402	1000

NAME: Geranylgeranyl pyrophosphate ammonium salt
PRECURSORMZ: 449.186351
PRECURSORTYPE: [M-H]-
FORMULA: C20H36O7P2
Ontology: Acyclic diterpenoids
INCHIKEY: OINNEUNVOZHBOX-QIRCYJPONA-N
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O
RETENTIONTIME: 
CCS: 206.6889771
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	221
79	1000

NAME: Adenosine 3':5'-cyclicmonophosphate
PRECURSORMZ: 328.0452436
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N5O6P
Ontology: 3',5'-cyclic purine nucleotides
INCHIKEY: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 167.0918046
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
134	67
327	198
328	1000

NAME: Adenosine 3':5'-cyclicmonophosphate
PRECURSORMZ: 328.0452436
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N5O6P
Ontology: 3',5'-cyclic purine nucleotides
INCHIKEY: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 167.0918046
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
79	126
133	172
134	1000

NAME: Adonitol
PRECURSORMZ: 151.061197
PRECURSORTYPE: [M-H]-
FORMULA: C5H12O5
Ontology: Sugar alcohols
INCHIKEY: HEBKCHPVOIAQTA-UHFFFAOYNA-N
SMILES: OCC(O)C(O)C(O)CO
RETENTIONTIME: 
CCS: 126.7950934
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
89	59
151	1000

NAME: Adenosine 5'-diphospho-glucose
PRECURSORMZ: 588.0749626
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O15P2
Ontology: Purine nucleotide sugars
INCHIKEY: WFPZSXYXPSUOPY-ROYWQJLOSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 211.9164196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
240	51
241	268
345	178
346	1000
408	59
586	70
587	156
588	55

NAME: Adenosine 5'-diphospho-glucose
PRECURSORMZ: 588.0749626
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O15P2
Ontology: Purine nucleotide sugars
INCHIKEY: WFPZSXYXPSUOPY-ROYWQJLOSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 211.9164196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
78	254
79	1000
96	120
97	103
134	217
159	100
240	259
241	476
346	108
588	105

NAME: Adenosine 5'-diphospho-glucose
PRECURSORMZ: 588.0749626
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O15P2
Ontology: Purine nucleotide sugars
INCHIKEY: WFPZSXYXPSUOPY-ROYWQJLOSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 211.9164196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
241	34
345	145
346	464
587	414
588	1000

NAME: Adenosine 5'-diphospho-glucose
PRECURSORMZ: 588.0749626
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O15P2
Ontology: Purine nucleotide sugars
INCHIKEY: WFPZSXYXPSUOPY-ROYWQJLOSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 211.9164196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
587	529
588	1000

NAME: 2'-Deoxyinosine 5'-monophosphate
PRECURSORMZ: 331.0449093
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N4O7P
Ontology: Purine 2'-deoxyribonucleoside monophosphates
INCHIKEY: PHNGFPPXDJJADG-RRKCRQDMSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 167.4965156
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
79	839
134	339
135	1000
195	252

NAME: 2'-Deoxyinosine-5'-triphosphate trisodium salt
PRECURSORMZ: 490.9775711
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N4O13P3
Ontology: Purine 2'-deoxyribonucleoside triphosphates
INCHIKEY: UFJPAQSLHAGEBL-RRKCRQDMSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O
RETENTIONTIME: 
CCS: 187.1442351
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
159	194
491	1000

NAME: 2'-Deoxyinosine 5'-monophosphate
PRECURSORMZ: 331.0449093
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N4O7P
Ontology: Purine 2'-deoxyribonucleoside monophosphates
INCHIKEY: PHNGFPPXDJJADG-RRKCRQDMSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 167.4965156
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
135	129
194	99
195	230
330	136
331	1000

NAME: 2'-Deoxyuridine-5'-triphosphate sodium salt
PRECURSORMZ: 466.9663377
PRECURSORTYPE: [M-H]-
FORMULA: C9H15N2O14P3
Ontology: Pyrimidine 2'-deoxyribonucleoside triphosphates
INCHIKEY: AHCYMLUZIRLXAA-SHYZEUOFSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 182.8198769
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
466	443
467	1000

NAME: 2'-Deoxyuridine-5'-triphosphate sodium salt
PRECURSORMZ: 466.9663377
PRECURSORTYPE: [M-H]-
FORMULA: C9H15N2O14P3
Ontology: Pyrimidine 2'-deoxyribonucleoside triphosphates
INCHIKEY: AHCYMLUZIRLXAA-SHYZEUOFSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 182.8198769
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
466	242
467	1000

NAME: 3,4-Dihydroxy-L-phenylalanine
PRECURSORMZ: 196.0615313
PRECURSORTYPE: [M-H]-
FORMULA: C9H11NO4
Ontology: Tyrosine and derivatives
INCHIKEY: WTDRDQBEARUVNC-LURJTMIESA-N
SMILES: N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O
RETENTIONTIME: 
CCS: 141.1849616
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
195	380
196	1000

NAME: Cytidine-3',5'-cyclicmonophosphate
PRECURSORMZ: 304.0340102
PRECURSORTYPE: [M-H]-
FORMULA: C9H12N3O7P
Ontology: Pentose phosphates
INCHIKEY: WCPTXJJVVDAEMW-XVFCMESISA-N
SMILES: NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
RETENTIONTIME: 
CCS: 161.3457508
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
110	61
303	361
304	1000

NAME: 2'-Deoxyguanosine
PRECURSORMZ: 266.0894774
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N5O4
Ontology: Purine 2'-deoxyribonucleosides
INCHIKEY: YKBGVTZYEHREMT-KVQBGUIXSA-N
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 159.387519
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
107	59
108	74
133	113
150	1000
175	45

NAME: 2-Deoxyribose 5'-phosphate
PRECURSORMZ: 213.0169632
PRECURSORTYPE: [M-H]-
FORMULA: C5H11O7P
Ontology: Pentose phosphates
INCHIKEY: KKZFLSZAWCYPOC-PYHARJCCSA-N
SMILES: OC1C[C@H](O)[C@@H](COP(O)(O)=O)O1
RETENTIONTIME: 
CCS: 138.1910443
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
97	63
212	68
213	1000

NAME: Adenosine 3':5'-cyclicmonophosphate
PRECURSORMZ: 328.0452436
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N5O6P
Ontology: 3',5'-cyclic purine nucleotides
INCHIKEY: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 167.0918046
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	32
79	112
133	177
134	1000

NAME: 2'-Deoxyuridine-5'-monophosphate
PRECURSORMZ: 307.0336759
PRECURSORTYPE: [M-H]-
FORMULA: C9H13N2O8P
Ontology: Pyrimidine 2'-deoxyribonucleoside monophosphates
INCHIKEY: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 161.7854322
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
306	243
307	1000

NAME: 2'-Deoxyuridine-5'-monophosphate
PRECURSORMZ: 307.0336759
PRECURSORTYPE: [M-H]-
FORMULA: C9H13N2O8P
Ontology: Pyrimidine 2'-deoxyribonucleoside monophosphates
INCHIKEY: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 161.7854322
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
111	377
194	191
195	519
306	464
307	1000

NAME: Nicotinamide hypoxanthine dinucleotide sodium salt
PRECURSORMZ: 664.0931381
PRECURSORTYPE: [M-H]-
FORMULA: C21H27N6O15P2
Ontology: (5'->5')-dinucleotides
INCHIKEY: SENPVEZBRZQVST-HISDBWNOSA-O
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[N+]4=CC=CC(=C4)C(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 218.4993417
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
541	801
542	1000
663	255
664	235

NAME: 2'-Deoxyuridine-5'-triphosphate sodium salt
PRECURSORMZ: 466.9663377
PRECURSORTYPE: [M-H]-
FORMULA: C9H15N2O14P3
Ontology: Pyrimidine 2'-deoxyribonucleoside triphosphates
INCHIKEY: AHCYMLUZIRLXAA-SHYZEUOFSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 182.8198769
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
159	1000
386	137
467	163

NAME: 2'-Deoxyinosine 5'-monophosphate
PRECURSORMZ: 331.0449093
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N4O7P
Ontology: Purine 2'-deoxyribonucleoside monophosphates
INCHIKEY: PHNGFPPXDJJADG-RRKCRQDMSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 167.4965156
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
330	42
331	1000

NAME: Acetyl coenzyme A (C2:0)
PRECURSORMZ: 808.1184985
PRECURSORTYPE: [M-H]-
FORMULA: C23H38N7O17P3S
Ontology: Acyl CoAs
INCHIKEY: ZSLZBFCDCINBPY-KMYLAXNMSA-N
SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
RETENTIONTIME: 
CCS: 247.7615566
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
408	38
806	79
807	550
808	1000

NAME: 2'-Deoxyinosine-5'-triphosphate trisodium salt
PRECURSORMZ: 490.9775711
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N4O13P3
Ontology: Purine 2'-deoxyribonucleoside triphosphates
INCHIKEY: UFJPAQSLHAGEBL-RRKCRQDMSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O
RETENTIONTIME: 
CCS: 187.1442351
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
490	214
491	1000

NAME: Riboflavin-5?-monophosphate sodium salt hydrate
PRECURSORMZ: 455.0973388
PRECURSORTYPE: [M-H]-
FORMULA: C17H21N4O9P
Ontology: Flavin nucleotides
INCHIKEY: FVTCRASFADXXNN-UHFFFAOYNA-N
SMILES: CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2
RETENTIONTIME: 
CCS: 194.0855094
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
454	300
455	1000

NAME: Isocitrate
PRECURSORMZ: 191.0197261
PRECURSORTYPE: [M-H]-
FORMULA: C6H8O7
Ontology: Tricarboxylic acids and derivatives
INCHIKEY: ODBLHEXUDAPZAU-UHFFFAOYNA-N
SMILES: OC(C(CC(O)=O)C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 132.7376313
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
190	229
191	1000

NAME: Mannose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
78	36
79	58
96	398
97	1000
258	289
259	611

NAME: CAFFEIC ACID
PRECURSORMZ: 179.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O4
Ontology: Hydroxycinnamic acids
INCHIKEY: QAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES: OC(=O)\C=C\C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 135.5545604
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
134	126
135	1000
178	96
179	506

NAME: Mannose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	229
79	878
96	252
97	1000

NAME: CAFFEIC ACID
PRECURSORMZ: 179.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O4
Ontology: Hydroxycinnamic acids
INCHIKEY: QAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES: OC(=O)\C=C\C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 135.5545604
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
178	194
179	1000

NAME: Mannose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
78	61
79	230
96	276
97	1000
139	36
259	30

NAME: GLUTARIC ACID
PRECURSORMZ: 131.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C5H8O4
Ontology: Dicarboxylic acids and derivatives
INCHIKEY: JFCQEDHGNNZCLN-UHFFFAOYSA-N
SMILES: OC(=O)CCCC(O)=O
RETENTIONTIME: 
CCS: 126.4769853
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
87	202
130	45
131	1000

NAME: Oxidized glutathione
PRECURSORMZ: 611.1446863
PRECURSORTYPE: [M-H]-
FORMULA: C20H32N6O12S2
Ontology: Peptides
INCHIKEY: YPZRWBKMTBYPTK-BJDJZHNGSA-N
SMILES: N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 217.1958453
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
272	154
304	58
305	243
306	685
307	56
337	57
609	56
610	744
611	1000

NAME: Oxidized glutathione
PRECURSORMZ: 611.1446863
PRECURSORTYPE: [M-H]-
FORMULA: C20H32N6O12S2
Ontology: Peptides
INCHIKEY: YPZRWBKMTBYPTK-BJDJZHNGSA-N
SMILES: N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 217.1958453
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
272	275
303	48
304	101
305	188
306	1000
610	47
611	151

NAME: Adenosine 3':5'-cyclicmonophosphate
PRECURSORMZ: 328.0452436
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N5O6P
Ontology: 3',5'-cyclic purine nucleotides
INCHIKEY: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 167.0918046
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
79	50
133	129
134	1000
328	49

NAME: Cytidine-5'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: IERHLVCPSMICTF-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 164.5825902
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78	118
79	1000
97	337

NAME: Cytidine-5'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: IERHLVCPSMICTF-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 164.5825902
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78	277
79	1000
97	281

NAME: D-(-)-Fructose
PRECURSORMZ: 179.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C6H12O6
Ontology: C-glycosyl compounds
INCHIKEY: RFSUNEUAIZKAJO-VRPWFDPXSA-N
SMILES: OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 131.7345384
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
88	142
89	1000
107	43
113	55
179	98

NAME: D-(+)-Trehalose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: HDTRYLNUVZCQOY-LIZSDCNHSA-N
SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 174.3755353
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
59	66
88	74
89	762
113	64
118	71
119	1000
179	76
341	200

NAME: CAFFEIC ACID
PRECURSORMZ: 179.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O4
Ontology: Hydroxycinnamic acids
INCHIKEY: QAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES: OC(=O)\C=C\C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 135.5545604
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
134	574
135	1000

NAME: D-(+)-Malic acid
PRECURSORMZ: 133.0142468
PRECURSORTYPE: [M-H]-
FORMULA: C4H6O5
Ontology: Beta hydroxy acids and derivatives
INCHIKEY: BJEPYKJPYRNKOW-UWTATZPHSA-N
SMILES: O[C@H](CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 122.6885198
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
115	170
132	198
133	1000

NAME: D-(+)-Trehalose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: HDTRYLNUVZCQOY-LIZSDCNHSA-N
SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 174.3755353
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
71	37
89	53
119	203
178	55
179	36
340	465
341	1000

NAME: D-(+)-Trehalose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: HDTRYLNUVZCQOY-LIZSDCNHSA-N
SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 174.3755353
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
340	115
341	1000

NAME: NADP+
PRECURSORMZ: 743.0754534
PRECURSORTYPE: [M-H]-
FORMULA: C21H29N7O17P3
Ontology: (5'->5')-dinucleotides
INCHIKEY: XJLXINKUBYWONI-NNYOXOHSSA-O
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[N+]4=CC=CC(=C4)C(O)=N)[C@@H](O)[C@H]3OP(O)(O)=O)C2=NC=N1
RETENTIONTIME: 
CCS: 228.0072308
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
620	466
621	1000
622	377

NAME: Adenosine 3':5'-cyclicmonophosphate
PRECURSORMZ: 328.0452436
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N5O6P
Ontology: 3',5'-cyclic purine nucleotides
INCHIKEY: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 167.0918046
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
79	37
133	155
134	1000
326	66
327	283
328	424

NAME: Mannose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	86
79	475
96	406
97	1000

NAME: Cytidine-5'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: IERHLVCPSMICTF-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 164.5825902
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
79	1000
97	288
321	143
322	708

NAME: Cytidine-5'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: IERHLVCPSMICTF-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 164.5825902
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
79	83
97	75
321	239
322	1000

NAME: D-Ribose 5-phosphate
PRECURSORMZ: 229.0118778
PRECURSORTYPE: [M-H]-
FORMULA: C5H11O8P
Ontology: Pentose phosphates
INCHIKEY: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 140.0709074
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
97	67
228	107
229	1000

NAME: Mannose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
96	32
97	42
258	100
259	1000

NAME: Cytidine-5'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: IERHLVCPSMICTF-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 164.5825902
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
79	1000
96	425
97	200

NAME: Fructose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Pentose phosphates
INCHIKEY: BGWGXPAPYGQALX-VRPWFDPXSA-N
SMILES: OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.2156332
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
258	163
259	1000

NAME: Adenosine 5'-diphospho-glucose
PRECURSORMZ: 588.0749626
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O15P2
Ontology: Purine nucleotide sugars
INCHIKEY: WFPZSXYXPSUOPY-ROYWQJLOSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 211.9164196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
587	298
588	1000

NAME: D-(+)-Mannose
PRECURSORMZ: 179.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C6H12O6
Ontology: Hexoses
INCHIKEY: WQZGKKKJIJFFOK-QTVWNMPRSA-N
SMILES: OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 131.8093195
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
89	1000

NAME: Glucose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-GASJEMHNSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
79	77
96	253
97	1000

NAME: ALLANTOIN
PRECURSORMZ: 157.0367136
PRECURSORTYPE: [M-H]-
FORMULA: C4H6N4O3
Ontology: Imidazoles
INCHIKEY: POJWUDADGALRAB-UHFFFAOYNA-N
SMILES: OC(=N)NC1N=C(O)N=C1O
RETENTIONTIME: 
CCS: 127.4549827
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
156	146
157	1000

NAME: Guanosine-3',5'-cyclic monophosphate
PRECURSORMZ: 344.0401582
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N5O7P
Ontology: 3',5'-cyclic purine nucleotides
INCHIKEY: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: O[C@H]1[C@@H](O[C@@H]2COP(O)(=O)O[C@@H]12)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 169.0791499
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
78	55
79	205
149	262
150	835
342	80
343	411
344	1000

NAME: Guanosine 5'-diphosphate-D-mannose
PRECURSORMZ: 604.0698772
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O16P2
Ontology: Purine nucleotide sugars
INCHIKEY: MVMSCBBUIHUTGJ-GDJBGNAASA-N
SMILES: NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 213.8043166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
424	34
601	38
602	34
603	751
604	1000

NAME: Guanosine 5'-diphosphate-D-mannose
PRECURSORMZ: 604.0698772
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O16P2
Ontology: Purine nucleotide sugars
INCHIKEY: MVMSCBBUIHUTGJ-GDJBGNAASA-N
SMILES: NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 213.8043166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
603	784
604	1000

NAME: Guanosine-5'-diphosphoglucose sodium salt
PRECURSORMZ: 604.0698772
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O16P2
Ontology: Purine nucleotide sugars
INCHIKEY: MVMSCBBUIHUTGJ-RNRAZWHGSA-N
SMILES: NC1=NC(=O)C2=C(N1)N(C=N2)C1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 213.8043166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
603	174
604	1000

NAME: Guanosine-5'-diphosphoglucose sodium salt
PRECURSORMZ: 604.0698772
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O16P2
Ontology: Purine nucleotide sugars
INCHIKEY: MVMSCBBUIHUTGJ-RNRAZWHGSA-N
SMILES: NC1=NC(=O)C2=C(N1)N(C=N2)C1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 213.8043166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 14
78	38
79	243
159	48
240	42
241	228
321	66
361	571
362	1000
363	109
423	119
424	267
602	80
603	188
604	418

NAME: Guanosine-5'-diphosphoglucose sodium salt
PRECURSORMZ: 604.0698772
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O16P2
Ontology: Purine nucleotide sugars
INCHIKEY: MVMSCBBUIHUTGJ-RNRAZWHGSA-N
SMILES: NC1=NC(=O)C2=C(N1)N(C=N2)C1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 213.8043166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
241	34
361	81
362	775
363	66
424	31
425	37
602	36
603	1000
604	936

NAME: Guanosine-5'-diphosphoglucose sodium salt
PRECURSORMZ: 604.0698772
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O16P2
Ontology: Purine nucleotide sugars
INCHIKEY: MVMSCBBUIHUTGJ-RNRAZWHGSA-N
SMILES: NC1=NC(=O)C2=C(N1)N(C=N2)C1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 213.8043166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
602	45
603	982
604	1000

NAME: Oxidized glutathione
PRECURSORMZ: 611.1446863
PRECURSORTYPE: [M-H]-
FORMULA: C20H32N6O12S2
Ontology: Peptides
INCHIKEY: YPZRWBKMTBYPTK-BJDJZHNGSA-N
SMILES: N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 217.1958453
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
610	37
611	1000

NAME: Guanosine-5'-triphosphate sodium salt
PRECURSORMZ: 521.9833847
PRECURSORTYPE: [M-H]-
FORMULA: C10H16N5O14P3
Ontology: Purine ribonucleoside triphosphates
INCHIKEY: XKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 192.2247032
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
521	249
522	1000

NAME: Guanosine-5'-triphosphate sodium salt
PRECURSORMZ: 521.9833847
PRECURSORTYPE: [M-H]-
FORMULA: C10H16N5O14P3
Ontology: Purine ribonucleoside triphosphates
INCHIKEY: XKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 192.2247032
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
521	521
522	1000

NAME: Oxidized glutathione
PRECURSORMZ: 611.1446863
PRECURSORTYPE: [M-H]-
FORMULA: C20H32N6O12S2
Ontology: Peptides
INCHIKEY: YPZRWBKMTBYPTK-BJDJZHNGSA-N
SMILES: N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 217.1958453
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
306	93
610	515
611	1000

NAME: Oxidized glutathione
PRECURSORMZ: 611.1446863
PRECURSORTYPE: [M-H]-
FORMULA: C20H32N6O12S2
Ontology: Peptides
INCHIKEY: YPZRWBKMTBYPTK-BJDJZHNGSA-N
SMILES: N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 217.1958453
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
127	164
128	206
142	49
143	1000
160	145
204	62
210	50
271	75
304	53
306	72
307	51

NAME: Cytidine-3',5'-cyclicmonophosphate
PRECURSORMZ: 304.0340102
PRECURSORTYPE: [M-H]-
FORMULA: C9H12N3O7P
Ontology: Pentose phosphates
INCHIKEY: WCPTXJJVVDAEMW-XVFCMESISA-N
SMILES: NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
RETENTIONTIME: 
CCS: 161.3457508
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78	268
79	1000
109	123
110	852
303	67

NAME: Cytidine-3',5'-cyclicmonophosphate
PRECURSORMZ: 304.0340102
PRECURSORTYPE: [M-H]-
FORMULA: C9H12N3O7P
Ontology: Pentose phosphates
INCHIKEY: WCPTXJJVVDAEMW-XVFCMESISA-N
SMILES: NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
RETENTIONTIME: 
CCS: 161.3457508
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
303	212
304	1000

NAME: Cytidine
PRECURSORMZ: 242.078244
PRECURSORTYPE: [M-H]-
FORMULA: C9H13N3O5
Ontology: Pyrimidine nucleosides
INCHIKEY: UHDGCWIWMRVCDJ-XVFCMESISA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 152.5274112
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
241	171
242	1000

NAME: Cytidine-3',5'-cyclicmonophosphate
PRECURSORMZ: 304.0340102
PRECURSORTYPE: [M-H]-
FORMULA: C9H12N3O7P
Ontology: Pentose phosphates
INCHIKEY: WCPTXJJVVDAEMW-XVFCMESISA-N
SMILES: NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
RETENTIONTIME: 
CCS: 161.3457508
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
78	144
79	327
97	103
109	189
110	1000
301	36
303	192
304	694

NAME: Cytidine 5'-diphosphocholine
PRECURSORMZ: 487.1000552
PRECURSORTYPE: [M-H]-
FORMULA: C14H26N4O11P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: RZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES: C[N+](C)(C)CCOP(O)(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 204.5566326
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
428	571
486	93
487	1000

NAME: Cytidine-5'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: IERHLVCPSMICTF-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 164.5825902
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
321	185
322	1000

NAME: D-Arabinose-5-phosphate disodium salt
PRECURSORMZ: 229.0118778
PRECURSORTYPE: [M-H]-
FORMULA: C5H11O8P
Ontology: Pentose phosphates
INCHIKEY: PPQRONHOSHZGFQ-UHFFFAOYNA-N
SMILES: OC(COP(O)(O)=O)C(O)C(O)C=O
RETENTIONTIME: 
CCS: 140.3608267
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
96	33
228	121
229	1000

NAME: Etidronate
PRECURSORMZ: 204.9672501
PRECURSORTYPE: [M-H]-
FORMULA: C2H8O7P2
Ontology: Bisphosphonates
INCHIKEY: DBVJJBKOTRCVKF-UHFFFAOYSA-N
SMILES: CC(O)(P(O)(O)=O)P(O)(O)=O
RETENTIONTIME: 
CCS: 131.6863625
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
204	309
205	1000

NAME: Glucose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-GASJEMHNSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
96	57
97	68
258	77
259	1000

NAME: N-GLYCYLGLYCINE
PRECURSORMZ: 131.0462156
PRECURSORTYPE: [M-H]-
FORMULA: C4H8N2O3
Ontology: Dipeptides
INCHIKEY: YMAWOPBAYDPSLA-UHFFFAOYSA-N
SMILES: NCC(O)=NCC(O)=O
RETENTIONTIME: 
CCS: 123.5930763
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
130	54
131	1000

NAME: Guanosine-3',5'-cyclic monophosphate
PRECURSORMZ: 344.0401582
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N5O7P
Ontology: 3',5'-cyclic purine nucleotides
INCHIKEY: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: O[C@H]1[C@@H](O[C@@H]2COP(O)(=O)O[C@@H]12)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 169.0791499
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
150	101
343	396
344	1000

NAME: Guanosine-5'-diphosphoglucose sodium salt
PRECURSORMZ: 604.0698772
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O16P2
Ontology: Purine nucleotide sugars
INCHIKEY: MVMSCBBUIHUTGJ-RNRAZWHGSA-N
SMILES: NC1=NC(=O)C2=C(N1)N(C=N2)C1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 213.8043166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
78	87
79	537
211	67
240	101
241	114
321	66
361	343
362	1000
424	115

NAME: HydroxyButyric acid
PRECURSORMZ: 103.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C4H8O3
Ontology: Alpha hydroxy acids and derivatives
INCHIKEY: AFENDNXGAFYKQO-VKHMYHEASA-N
SMILES: CC[C@H](O)C(O)=O
RETENTIONTIME: 
CCS: 123.5577873
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
102	123
103	1000

NAME: Mannose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	397
79	1000
96	138
97	585

NAME: Cytidine 5'-diphosphocholine
PRECURSORMZ: 487.1000552
PRECURSORTYPE: [M-H]-
FORMULA: C14H26N4O11P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: RZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES: C[N+](C)(C)CCOP(O)(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 204.5566326
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
416	45
427	283
428	1000
486	47

NAME: D-(-)-Arabinose
PRECURSORMZ: 149.0455469
PRECURSORTYPE: [M-H]-
FORMULA: C5H10O5
Ontology: Pentoses
INCHIKEY: SRBFZHDQGSBBOR-ZRMNMSDTSA-N
SMILES: O[C@@H]1COC(O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 124.833716
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
59	1000

NAME: D-(+)-Galactose
PRECURSORMZ: 179.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C6H12O6
Ontology: Hexoses
INCHIKEY: WQZGKKKJIJFFOK-SVZMEOIVSA-N
SMILES: OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 131.8093195
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
89	1000
179	128

NAME: Gibberellin A4
PRECURSORMZ: 331.1550974
PRECURSORTYPE: [M-H]-
FORMULA: C19H24O5
Ontology: C19-gibberellin 6-carboxylic acids
INCHIKEY: RSQSQJNRHICNNH-WTVOOMFRSA-N
SMILES: CC12[C@H]3[C@H](C(O)=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)C(=C)C5
RETENTIONTIME: 
CCS: 182.5753534
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
43	75
213	48
225	127
243	130
257	202
269	67
287	56
329	44
330	338
331	1000

NAME: Riboflavin-5?-monophosphate sodium salt hydrate
PRECURSORMZ: 455.0973388
PRECURSORTYPE: [M-H]-
FORMULA: C17H21N4O9P
Ontology: Flavin nucleotides
INCHIKEY: FVTCRASFADXXNN-UHFFFAOYNA-N
SMILES: CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2
RETENTIONTIME: 
CCS: 194.0855094
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
454	213
455	1000

NAME: NADP+
PRECURSORMZ: 743.0754534
PRECURSORTYPE: [M-H]-
FORMULA: C21H29N7O17P3
Ontology: (5'->5')-dinucleotides
INCHIKEY: XJLXINKUBYWONI-NNYOXOHSSA-O
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[N+]4=CC=CC(=C4)C(O)=N)[C@@H](O)[C@H]3OP(O)(O)=O)C2=NC=N1
RETENTIONTIME: 
CCS: 228.0072308
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
742	151
743	1000

NAME: Guanosine 5'-monophosphate
PRECURSORMZ: 362.0507229
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 172.3660334
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
79	1000

NAME: Isonicotinate
PRECURSORMZ: 122.0247519
PRECURSORTYPE: [M-H]-
FORMULA: C6H5NO2
Ontology: Pyridinecarboxylic acids
INCHIKEY: TWBYWOBDOCUKOW-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC=NC=C1
RETENTIONTIME: 
CCS: 121.0448239
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78	163
121	94
122	1000

NAME: Indole-3-Acetaldehyde
PRECURSORMZ: 240.0336025
PRECURSORTYPE: [M-H]-
FORMULA: C10H11NO4S
Ontology: 3-alkylindoles
INCHIKEY: AGASQWULIFZUOK-UHFFFAOYNA-N
SMILES: OC(CC1=CNC2=CC=CC=C12)S(O)(=O)=O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
80	277
81	1000

NAME: Inosine
PRECURSORMZ: 267.073493
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O5
Ontology: Purine nucleosides
INCHIKEY: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 158.4532116
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
134	332
135	1000

NAME: Inosine-5'-triphosphate trisodium salt
PRECURSORMZ: 506.9724857
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N4O14P3
Ontology: Purine ribonucleoside triphosphates
INCHIKEY: HAEJPQIATWHALX-KQYNXXCUSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 189.126891
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
506	728
507	1000

NAME: Glutathione
PRECURSORMZ: 306.07653
PRECURSORTYPE: [M-H]-
FORMULA: C10H17N3O6S
Ontology: Peptides
INCHIKEY: RWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES: N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 165.7213611
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
305	33
306	1000

NAME: L-Homocarnosine
PRECURSORMZ: 239.1149639
PRECURSORTYPE: [M-H]-
FORMULA: C10H16N4O3
Ontology: Hybrid peptides
INCHIKEY: CCLQKVKJOGVQLU-UHFFFAOYNA-N
SMILES: NCCCC(=O)NC(CC1=CN=CN1)C(O)=O
RETENTIONTIME: 
CCS: 154.8112732
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
238	40
239	1000

NAME: Inosine-5'-monophosphate
PRECURSORMZ: 347.0398239
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N4O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 169.4577825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
78	128
79	1000
92	41
96	154
97	364
135	384

NAME: Guanosine-3',5'-cyclic monophosphate
PRECURSORMZ: 344.0401582
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N5O7P
Ontology: 3',5'-cyclic purine nucleotides
INCHIKEY: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: O[C@H]1[C@@H](O[C@@H]2COP(O)(=O)O[C@@H]12)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 169.0791499
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
343	102
344	1000

NAME: Inosine
PRECURSORMZ: 267.073493
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O5
Ontology: Purine nucleosides
INCHIKEY: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 158.4532116
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
266	101
267	1000

NAME: Inosine
PRECURSORMZ: 267.073493
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O5
Ontology: Purine nucleosides
INCHIKEY: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 158.4532116
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
134	584
135	1000

NAME: Inosine
PRECURSORMZ: 267.073493
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O5
Ontology: Purine nucleosides
INCHIKEY: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 158.4532116
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
135	312
266	107
267	1000

NAME: Inosine-5'-diphosphate
PRECURSORMZ: 427.0061548
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N4O11P2
Ontology: Purine ribonucleoside diphosphates
INCHIKEY: JPXZQMKKFWMMGK-KQYNXXCUSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC=NC2=O
RETENTIONTIME: 
CCS: 179.420353
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
426	237
427	1000

NAME: Inosine-5'-monophosphate
PRECURSORMZ: 347.0398239
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N4O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 169.4577825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
346	242
347	1000

NAME: Inosine-5'-monophosphate
PRECURSORMZ: 347.0398239
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N4O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 169.4577825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
77	63
78	66
79	1000
92	153
96	179
97	294
135	259

NAME: 2'-Deoxyguanosine
PRECURSORMZ: 266.0894774
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N5O4
Ontology: Purine 2'-deoxyribonucleosides
INCHIKEY: YKBGVTZYEHREMT-KVQBGUIXSA-N
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 159.387519
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
265	99
266	1000

NAME: 2'-Deoxyguanosine
PRECURSORMZ: 266.0894774
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N5O4
Ontology: Purine 2'-deoxyribonucleosides
INCHIKEY: YKBGVTZYEHREMT-KVQBGUIXSA-N
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 159.387519
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
149	163
150	1000
176	37
265	168
266	63

NAME: 2'-Deoxyguanosine
PRECURSORMZ: 266.0894774
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N5O4
Ontology: Purine 2'-deoxyribonucleosides
INCHIKEY: YKBGVTZYEHREMT-KVQBGUIXSA-N
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 159.387519
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
149	116
150	308
265	304
266	1000

NAME: Guanosine 5'-diphosphate-D-mannose
PRECURSORMZ: 604.0698772
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O16P2
Ontology: Purine nucleotide sugars
INCHIKEY: MVMSCBBUIHUTGJ-GDJBGNAASA-N
SMILES: NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 213.8043166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
603	205
604	1000

NAME: Inosine
PRECURSORMZ: 267.073493
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O5
Ontology: Purine nucleosides
INCHIKEY: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 158.4532116
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
134	142
135	1000
266	38
267	99

NAME: Malate
PRECURSORMZ: 133.0142468
PRECURSORTYPE: [M-H]-
FORMULA: C4H6O5
Ontology: Beta hydroxy acids and derivatives
INCHIKEY: BJEPYKJPYRNKOW-REOHCLBHSA-N
SMILES: O[C@@H](CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 122.6885198
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
115	133
132	36
133	1000

NAME: Guanosine-5'-diphosphoglucose sodium salt
PRECURSORMZ: 604.0698772
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O16P2
Ontology: Purine nucleotide sugars
INCHIKEY: MVMSCBBUIHUTGJ-RNRAZWHGSA-N
SMILES: NC1=NC(=O)C2=C(N1)N(C=N2)C1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 213.8043166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
78	94
79	1000
150	78
211	78
241	241
361	90
362	417

NAME: Glutathione
PRECURSORMZ: 306.07653
PRECURSORTYPE: [M-H]-
FORMULA: C10H17N3O6S
Ontology: Peptides
INCHIKEY: RWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES: N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 165.7213611
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
143	160
306	1000

NAME: Inosine-5'-monophosphate
PRECURSORMZ: 347.0398239
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N4O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 169.4577825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
346	135
347	1000

NAME: L-Methionine sulfone
PRECURSORMZ: 180.0336025
PRECURSORTYPE: [M-H]-
FORMULA: C5H11NO4S
Ontology: L-alpha-amino acids
INCHIKEY: UCUNFLYVYCGDHP-BYPYZUCNSA-N
SMILES: CS(=O)(=O)CC[C@H](N)C(O)=O
RETENTIONTIME: 
CCS: 139.7017452
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	281
79	1000

NAME: Guanosine 5'-monophosphate
PRECURSORMZ: 362.0507229
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 172.3660334
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78	94
79	1000
97	179

NAME: Inosine-5'-triphosphate trisodium salt
PRECURSORMZ: 506.9724857
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N4O14P3
Ontology: Purine ribonucleoside triphosphates
INCHIKEY: HAEJPQIATWHALX-KQYNXXCUSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 189.126891
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
506	581
507	1000

NAME: Isonicotinate
PRECURSORMZ: 122.0247519
PRECURSORTYPE: [M-H]-
FORMULA: C6H5NO2
Ontology: Pyridinecarboxylic acids
INCHIKEY: TWBYWOBDOCUKOW-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC=NC=C1
RETENTIONTIME: 
CCS: 121.0448239
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
78	1000

NAME: P-HYDROXYBENZOIC ACID
PRECURSORMZ: 137.0244176
PRECURSORTYPE: [M-H]-
FORMULA: C7H6O3
Ontology: Hydroxybenzoic acid derivatives
INCHIKEY: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 124.4563324
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
92	130
93	1000
137	133

NAME: Methanesulfonate
PRECURSORMZ: 94.98083871
PRECURSORTYPE: [M-H]-
FORMULA: CH4O3S
Ontology: Organosulfonic acids
INCHIKEY: AFVFQIVMOAPDHO-UHFFFAOYSA-N
SMILES: CS(O)(=O)=O
RETENTIONTIME: 
CCS: 132.8359882
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
79	172
80	1000
93	71
94	236
95	502

NAME: O-Phosphoserine
PRECURSORMZ: 184.0016475
PRECURSORTYPE: [M-H]-
FORMULA: C3H8NO6P
Ontology: L-alpha-amino acids
INCHIKEY: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: N[C@@H](COP(O)(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 130.590126
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
97	420
183	298
184	1000

NAME: Methanesulfonate
PRECURSORMZ: 94.98083871
PRECURSORTYPE: [M-H]-
FORMULA: CH4O3S
Ontology: Organosulfonic acids
INCHIKEY: AFVFQIVMOAPDHO-UHFFFAOYSA-N
SMILES: CS(O)(=O)=O
RETENTIONTIME: 
CCS: 132.8359882
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
80	32
94	207
95	1000

NAME: N-Formyl-L-Methionine
PRECURSORMZ: 176.0386879
PRECURSORTYPE: [M-H]-
FORMULA: C6H11NO3S
Ontology: Methionine and derivatives
INCHIKEY: PYUSHNKNPOHWEZ-YFKPBYRVSA-N
SMILES: CSCC[C@H](NC=O)C(O)=O
RETENTIONTIME: 
CCS: 138.3984365
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
175	94
176	1000

NAME: Leu-Leu-Tyr
PRECURSORMZ: 406.2347447
PRECURSORTYPE: [M-H]-
FORMULA: C21H33N3O5
Ontology: Peptides
INCHIKEY: UCNNZELZXFXXJQ-BZSNNMDCSA-N
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
RETENTIONTIME: 
CCS: 195.1555953
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
180	32
405	246
406	1000

NAME: PARA NITRO PHENOL
PRECURSORMZ: 138.0196665
PRECURSORTYPE: [M-H]-
FORMULA: C6H5NO3
Ontology: Nitrophenols
INCHIKEY: BTJIUGUIPKRLHP-UHFFFAOYSA-N
SMILES: OC1=CC=C(C=C1)N(=O)=O
RETENTIONTIME: 
CCS: 122.0965547
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
137	71
138	1000

NAME: L-5-Oxoproline
PRECURSORMZ: 128.0353166
PRECURSORTYPE: [M-H]-
FORMULA: C5H7NO3
Ontology: Alpha amino acids and derivatives
INCHIKEY: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: OC(=O)[C@@H]1CCC(O)=N1
RETENTIONTIME: 
CCS: 122.2122266
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
127	79
128	1000

NAME: Piperacillin sodium salt
PRECURSORMZ: 516.1558429
PRECURSORTYPE: [M-H]-
FORMULA: C23H27N5O7S
Ontology: Peptides
INCHIKEY: IVBHGBMCVLDMKU-LDNFRZNASA-N
SMILES: CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C2=CC=CC=C2)C(=O)C1=O
RETENTIONTIME: 
CCS: 206.6121552
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
233	1000
234	66
329	75
330	731
331	122

NAME: PARA NITRO PHENOL
PRECURSORMZ: 138.0196665
PRECURSORTYPE: [M-H]-
FORMULA: C6H5NO3
Ontology: Nitrophenols
INCHIKEY: BTJIUGUIPKRLHP-UHFFFAOYSA-N
SMILES: OC1=CC=C(C=C1)N(=O)=O
RETENTIONTIME: 
CCS: 122.0965547
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
107	46
108	198
137	150
138	1000

NAME: Sebacate
PRECURSORMZ: 201.1132326
PRECURSORTYPE: [M-H]-
FORMULA: C10H18O4
Ontology: Medium-chain fatty acids
INCHIKEY: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: OC(=O)CCCCCCCCC(O)=O
RETENTIONTIME: 
CCS: 148.4466207
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
139	203
183	348
200	136
201	1000

NAME: 4-Methyl-2-oxopentanoate
PRECURSORMZ: 129.0557177
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O3
Ontology: Short-chain keto acids and derivatives
INCHIKEY: BKAJNAXTPSGJCU-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)C(O)=O
RETENTIONTIME: 
CCS: 128.0203825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
128	60
129	1000

NAME: Glycerophosphate(2)
PRECURSORMZ: 171.0063985
PRECURSORTYPE: [M-H]-
FORMULA: C3H9O6P
Ontology: Glycerophosphates
INCHIKEY: AWUCVROLDVIAJX-GSVOUGTGSA-N
SMILES: OC[C@@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 130.2620348
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
79	75
170	57
171	1000

NAME: 3,4-DIHYDROXYBENZOIC ACID
PRECURSORMZ: 153.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C7H6O4
Ontology: Hydroxybenzoic acid derivatives
INCHIKEY: YQUVCSBJEUQKSH-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 127.0633983
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
152	222
153	1000

NAME: L-5-Oxoproline
PRECURSORMZ: 128.0353166
PRECURSORTYPE: [M-H]-
FORMULA: C5H7NO3
Ontology: Alpha amino acids and derivatives
INCHIKEY: ODHCTXKNWHHXJC-VKHMYHEASA-N
SMILES: OC(=O)[C@@H]1CCC(O)=N1
RETENTIONTIME: 
CCS: 122.2122266
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
127	108
128	1000

NAME: 4-Nitrophenyl phosphate
PRECURSORMZ: 217.9859974
PRECURSORTYPE: [M-H]-
FORMULA: C6H6NO6P
Ontology: Phenyl phosphates
INCHIKEY: XZKIHKMTEMTJQX-UHFFFAOYSA-N
SMILES: OP(O)(=O)OC1=CC=C(C=C1)N(=O)=O
RETENTIONTIME: 
CCS: 137.9125002
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	223
79	1000

NAME: Piperacillin sodium salt
PRECURSORMZ: 516.1558429
PRECURSORTYPE: [M-H]-
FORMULA: C23H27N5O7S
Ontology: Peptides
INCHIKEY: IVBHGBMCVLDMKU-LDNFRZNASA-N
SMILES: CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C2=CC=CC=C2)C(=O)C1=O
RETENTIONTIME: 
CCS: 206.6121552
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
233	1000
330	284
331	79

NAME: PYRIDOXINE
PRECURSORMZ: 168.0666167
PRECURSORTYPE: [M-H]-
FORMULA: C8H11NO3
Ontology: Pyridoxines
INCHIKEY: LXNHXLLTXMVWPM-UHFFFAOYSA-N
SMILES: CC1=C(O)C(CO)=C(CO)C=N1
RETENTIONTIME: 
CCS: 134.5632292
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
167	74
168	1000

NAME: Piperacillin sodium salt
PRECURSORMZ: 516.1558429
PRECURSORTYPE: [M-H]-
FORMULA: C23H27N5O7S
Ontology: Peptides
INCHIKEY: IVBHGBMCVLDMKU-LDNFRZNASA-N
SMILES: CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C2=CC=CC=C2)C(=O)C1=O
RETENTIONTIME: 
CCS: 206.6121552
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
232	106
233	1000

NAME: Leu-Leu-Tyr
PRECURSORMZ: 406.2347447
PRECURSORTYPE: [M-H]-
FORMULA: C21H33N3O5
Ontology: Peptides
INCHIKEY: UCNNZELZXFXXJQ-BZSNNMDCSA-N
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
RETENTIONTIME: 
CCS: 195.1555953
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
180	522
225	198
362	91
405	254
406	1000

NAME: Leu-Leu-Tyr
PRECURSORMZ: 406.2347447
PRECURSORTYPE: [M-H]-
FORMULA: C21H33N3O5
Ontology: Peptides
INCHIKEY: UCNNZELZXFXXJQ-BZSNNMDCSA-N
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
RETENTIONTIME: 
CCS: 195.1555953
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
405	58
406	1000

NAME: Orotic acid
PRECURSORMZ: 155.0098301
PRECURSORTYPE: [M-H]-
FORMULA: C5H4N2O4
Ontology: Pyrimidinecarboxylic acids
INCHIKEY: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC(O)=NC(O)=N1
RETENTIONTIME: 
CCS: 124.7764202
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
110	141
111	663
154	149
155	1000

NAME: PIPES
PRECURSORMZ: 301.0533522
PRECURSORTYPE: [M-H]-
FORMULA: C8H18N2O6S2
Ontology: N-alkylpiperazines
INCHIKEY: IHPYMWDTONKSCO-UHFFFAOYSA-N
SMILES: OS(=O)(=O)CCN1CCN(CCS(O)(=O)=O)CC1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
79	107
80	1000
191	42
192	100
193	973
300	46

NAME: PIPES
PRECURSORMZ: 301.0533522
PRECURSORTYPE: [M-H]-
FORMULA: C8H18N2O6S2
Ontology: N-alkylpiperazines
INCHIKEY: IHPYMWDTONKSCO-UHFFFAOYSA-N
SMILES: OS(=O)(=O)CCN1CCN(CCS(O)(=O)=O)CC1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
300	248
301	1000

NAME: PIPES
PRECURSORMZ: 301.0533522
PRECURSORTYPE: [M-H]-
FORMULA: C8H18N2O6S2
Ontology: N-alkylpiperazines
INCHIKEY: IHPYMWDTONKSCO-UHFFFAOYSA-N
SMILES: OS(=O)(=O)CCN1CCN(CCS(O)(=O)=O)CC1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
150	45
192	131
193	1000
221	57
299	110
300	422
301	826

NAME: PIPES
PRECURSORMZ: 301.0533522
PRECURSORTYPE: [M-H]-
FORMULA: C8H18N2O6S2
Ontology: N-alkylpiperazines
INCHIKEY: IHPYMWDTONKSCO-UHFFFAOYSA-N
SMILES: OS(=O)(=O)CCN1CCN(CCS(O)(=O)=O)CC1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
192	99
193	1000
301	33

NAME: PIPES
PRECURSORMZ: 301.0533522
PRECURSORTYPE: [M-H]-
FORMULA: C8H18N2O6S2
Ontology: N-alkylpiperazines
INCHIKEY: IHPYMWDTONKSCO-UHFFFAOYSA-N
SMILES: OS(=O)(=O)CCN1CCN(CCS(O)(=O)=O)CC1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
193	53
300	220
301	1000

NAME: L-Methionine sulfone
PRECURSORMZ: 180.0336025
PRECURSORTYPE: [M-H]-
FORMULA: C5H11NO4S
Ontology: L-alpha-amino acids
INCHIKEY: UCUNFLYVYCGDHP-BYPYZUCNSA-N
SMILES: CS(=O)(=O)CC[C@H](N)C(O)=O
RETENTIONTIME: 
CCS: 139.7017452
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	39
79	119
179	101
180	1000

NAME: L-Methionine sulfone
PRECURSORMZ: 180.0336025
PRECURSORTYPE: [M-H]-
FORMULA: C5H11NO4S
Ontology: L-alpha-amino acids
INCHIKEY: UCUNFLYVYCGDHP-BYPYZUCNSA-N
SMILES: CS(=O)(=O)CC[C@H](N)C(O)=O
RETENTIONTIME: 
CCS: 139.7017452
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
79	1000

NAME: Uridine 5'-diphospho-N-acetylglucosamine
PRECURSORMZ: 606.0742939
PRECURSORTYPE: [M-H]-
FORMULA: C17H27N3O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: LFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES: CC(O)=N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(O)=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 217.3981422
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
281	78
282	90
300	86
384	186
385	379
604	140
605	180
606	1000

NAME: Thymidine-5'-triphosphate sodium salt
PRECURSORMZ: 480.9819877
PRECURSORTYPE: [M-H]-
FORMULA: C10H17N2O14P3
Ontology: Pyrimidine 2'-deoxyribonucleoside triphosphates
INCHIKEY: NHVNXKFIZYSCEB-XLPZGREQSA-N
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)N=C1O
RETENTIONTIME: 
CCS: 187.3037384
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
480	66
481	1000

NAME: Thymidine-5'-triphosphate sodium salt
PRECURSORMZ: 480.9819877
PRECURSORTYPE: [M-H]-
FORMULA: C10H17N2O14P3
Ontology: Pyrimidine 2'-deoxyribonucleoside triphosphates
INCHIKEY: NHVNXKFIZYSCEB-XLPZGREQSA-N
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)N=C1O
RETENTIONTIME: 
CCS: 187.3037384
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
480	522
481	1000

NAME: THYMINE
PRECURSORMZ: 125.0356509
PRECURSORTYPE: [M-H]-
FORMULA: C5H6N2O2
Ontology: Hydroxypyrimidines
INCHIKEY: RWQNBRDOKXIBIV-UHFFFAOYSA-N
SMILES: CC1=CN=C(O)N=C1O
RETENTIONTIME: 
CCS: 122.1698069
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
124	94
125	1000

NAME: O-Phosphoserine
PRECURSORMZ: 184.0016475
PRECURSORTYPE: [M-H]-
FORMULA: C3H8NO6P
Ontology: L-alpha-amino acids
INCHIKEY: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: N[C@@H](COP(O)(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 130.590126
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
96	112
97	1000

NAME: P-HYDROXYBENZOIC ACID
PRECURSORMZ: 137.0244176
PRECURSORTYPE: [M-H]-
FORMULA: C7H6O3
Ontology: Hydroxybenzoic acid derivatives
INCHIKEY: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 124.4563324
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
93	72
136	93
137	1000

NAME: Uridine 5'-diphosphate
PRECURSORMZ: 402.9949214
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N2O12P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: XCCTYIAWTASOJW-XVFCMESISA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 174.4795701
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
79	572
111	224
158	155
159	1000
403	146

NAME: Uridine 5'-diphosphate
PRECURSORMZ: 402.9949214
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N2O12P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: XCCTYIAWTASOJW-XVFCMESISA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 174.4795701
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
402	216
403	1000

NAME: PIPES
PRECURSORMZ: 301.0533522
PRECURSORTYPE: [M-H]-
FORMULA: C8H18N2O6S2
Ontology: N-alkylpiperazines
INCHIKEY: IHPYMWDTONKSCO-UHFFFAOYSA-N
SMILES: OS(=O)(=O)CCN1CCN(CCS(O)(=O)=O)CC1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
80	386
192	354
193	1000

NAME: Piperacillin sodium salt
PRECURSORMZ: 516.1558429
PRECURSORTYPE: [M-H]-
FORMULA: C23H27N5O7S
Ontology: Peptides
INCHIKEY: IVBHGBMCVLDMKU-LDNFRZNASA-N
SMILES: CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C2=CC=CC=C2)C(=O)C1=O
RETENTIONTIME: 
CCS: 206.6121552
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
233	99
330	196
515	101
516	1000

NAME: 4-Nitrophenyl phosphate
PRECURSORMZ: 217.9859974
PRECURSORTYPE: [M-H]-
FORMULA: C6H6NO6P
Ontology: Phenyl phosphates
INCHIKEY: XZKIHKMTEMTJQX-UHFFFAOYSA-N
SMILES: OP(O)(=O)OC1=CC=C(C=C1)N(=O)=O
RETENTIONTIME: 
CCS: 137.9125002
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	258
79	1000

NAME: 4-Nitrophenyl phosphate
PRECURSORMZ: 217.9859974
PRECURSORTYPE: [M-H]-
FORMULA: C6H6NO6P
Ontology: Phenyl phosphates
INCHIKEY: XZKIHKMTEMTJQX-UHFFFAOYSA-N
SMILES: OP(O)(=O)OC1=CC=C(C=C1)N(=O)=O
RETENTIONTIME: 
CCS: 137.9125002
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78	514
79	1000
217	31

NAME: Thymidine-5'-diphosphate
PRECURSORMZ: 401.0156568
PRECURSORTYPE: [M-H]-
FORMULA: C10H16N2O11P2
Ontology: Pyrimidine 2'-deoxyribonucleoside diphosphates
INCHIKEY: UJLXYODCHAELLY-XLPZGREQSA-N
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O
RETENTIONTIME: 
CCS: 176.8414858
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
400	106
401	1000

NAME: Melibiose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: DLRVVLDZNNYCBX-ABXHMFFYSA-N
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 175.0019393
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
59	1000

NAME: 4-Nitrophenyl phosphate
PRECURSORMZ: 217.9859974
PRECURSORTYPE: [M-H]-
FORMULA: C6H6NO6P
Ontology: Phenyl phosphates
INCHIKEY: XZKIHKMTEMTJQX-UHFFFAOYSA-N
SMILES: OP(O)(=O)OC1=CC=C(C=C1)N(=O)=O
RETENTIONTIME: 
CCS: 137.9125002
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	54
79	199
217	241
218	1000

NAME: Taurine
PRECURSORMZ: 124.0073878
PRECURSORTYPE: [M-H]-
FORMULA: C2H7NO3S
Ontology: Organosulfonic acids
INCHIKEY: XOAAWQZATWQOTB-UHFFFAOYSA-N
SMILES: NCCS(O)(=O)=O
RETENTIONTIME: 
CCS: 125.9119375
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
123	190
124	1000

NAME: Thioglycolic acid solution
PRECURSORMZ: 90.98592409
PRECURSORTYPE: [M-H]-
FORMULA: C2H4O2S
Ontology: alpha-Mercaptocarboxylic acids
INCHIKEY: CWERGRDVMFNCDR-UHFFFAOYSA-N
SMILES: OC(=O)CS
RETENTIONTIME: 
CCS: 135.9629089
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
44	223
45	1000
90	65
91	171

NAME: Thymidine-5'-monophosphate
PRECURSORMZ: 321.0493259
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N2O8P
Ontology: Pyrimidine 2'-deoxyribonucleoside monophosphates
INCHIKEY: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N=C1O
RETENTIONTIME: 
CCS: 166.1191215
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
79	59
125	68
194	60
195	307
320	275
321	1000

NAME: Thymidine-3',5'-cyclic monophosphate  sodium salt
PRECURSORMZ: 303.0387613
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N2O7P
Ontology: Pyrimidones
INCHIKEY: QSJFDOVQWZVUQG-UHFFFAOYNA-N
SMILES: CC1=CN(C2CC3OP(O)(=O)OCC3O2)C(=O)NC1=O
RETENTIONTIME: 
CCS: 176.5690493
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78	485
79	1000
125	50

NAME: trans-4-Hydroxy-L-proline
PRECURSORMZ: 130.0509667
PRECURSORTYPE: [M-H]-
FORMULA: C5H9NO3
Ontology: Proline and derivatives
INCHIKEY: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: O[C@H]1CN[C@@H](C1)C(O)=O
RETENTIONTIME: 
CCS: 123.049502
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
129	136
130	1000

NAME: SUCCINIC ACID
PRECURSORMZ: 117.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C4H6O4
Ontology: Dicarboxylic acids and derivatives
INCHIKEY: KDYFGRWQOYBRFD-UHFFFAOYSA-N
SMILES: OC(=O)CCC(O)=O
RETENTIONTIME: 
CCS: 123.254263
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
116	98
117	1000

NAME: Melibiose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: DLRVVLDZNNYCBX-ABXHMFFYSA-N
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 175.0019393
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
179	850
221	171
251	195
340	110
341	1000

NAME: Thymidine-5'-monophosphate
PRECURSORMZ: 321.0493259
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N2O8P
Ontology: Pyrimidine 2'-deoxyribonucleoside monophosphates
INCHIKEY: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N=C1O
RETENTIONTIME: 
CCS: 166.1191215
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
320	147
321	1000

NAME: Uridine 5'-diphospho-D-glucose
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
564	305
565	1000

NAME: Thymidine-3',5'-cyclic monophosphate  sodium salt
PRECURSORMZ: 303.0387613
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N2O7P
Ontology: Pyrimidones
INCHIKEY: QSJFDOVQWZVUQG-UHFFFAOYNA-N
SMILES: CC1=CN(C2CC3OP(O)(=O)OCC3O2)C(=O)NC1=O
RETENTIONTIME: 
CCS: 176.5690493
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
79	187
124	197
125	1000
135	90
176	53
177	365
302	185
303	767

NAME: Thymidine-5'-monophosphate
PRECURSORMZ: 321.0493259
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N2O8P
Ontology: Pyrimidine 2'-deoxyribonucleoside monophosphates
INCHIKEY: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N=C1O
RETENTIONTIME: 
CCS: 166.1191215
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
77	79
78	783
79	1000
124	139
125	330

NAME: Uridine 5'-diphosphate
PRECURSORMZ: 402.9949214
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N2O12P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: XCCTYIAWTASOJW-XVFCMESISA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 174.4795701
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
78	136
111	217
158	241
159	371
402	330
403	1000

NAME: Melibiose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: DLRVVLDZNNYCBX-ABXHMFFYSA-N
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 175.0019393
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
59	294
89	1000

NAME: Uridine 5'-diphospho-D-glucose
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
320	69
322	176
323	1000
324	77
565	55

NAME: Thioglycolic acid solution
PRECURSORMZ: 90.98592409
PRECURSORTYPE: [M-H]-
FORMULA: C2H4O2S
Ontology: alpha-Mercaptocarboxylic acids
INCHIKEY: CWERGRDVMFNCDR-UHFFFAOYSA-N
SMILES: OC(=O)CS
RETENTIONTIME: 
CCS: 135.9629089
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
44	170
45	1000
91	53

NAME: Thymidine-5'-monophosphate
PRECURSORMZ: 321.0493259
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N2O8P
Ontology: Pyrimidine 2'-deoxyribonucleoside monophosphates
INCHIKEY: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N=C1O
RETENTIONTIME: 
CCS: 166.1191215
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
78	197
79	870
96	51
125	1000
194	100
195	187
324	38

NAME: Uridine-5'-diphosphogalactose disodium salt
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-WBRQRZOHSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
322	351
323	1000
324	57
385	96
403	65
563	52
564	209
565	211

NAME: Uridine 5'-diphosphate
PRECURSORMZ: 402.9949214
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N2O12P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: XCCTYIAWTASOJW-XVFCMESISA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 174.4795701
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
402	195
403	1000

NAME: Uridine-5'-diphosphogalactose disodium salt
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-WBRQRZOHSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
564	337
565	1000

NAME: Uridine 5'-monophosphate
PRECURSORMZ: 323.0285905
PRECURSORTYPE: [M-H]-
FORMULA: C9H13N2O9P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: DJJCXFVJDGTHFX-XVFCMESISA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 163.7691261
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
78	237
79	795
96	371
97	1000
110	136
111	280
139	39
211	78
323	79

NAME: Uridine 5'-diphospho-D-glucose
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
323	99
564	265
565	1000

NAME: alpha-D-Glucose-1,6-diphosphate
PRECURSORMZ: 338.9887734
PRECURSORTYPE: [M-H]-
FORMULA: C6H14O12P2
Ontology: Hexose phosphates
INCHIKEY: RWHOZGRAXYWRNX-VFUOTHLCSA-N
SMILES: O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O
RETENTIONTIME: 
CCS: 159.4983166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
241	1000
338	345
339	639

NAME: NAD+
PRECURSORMZ: 663.1091225
PRECURSORTYPE: [M-H]-
FORMULA: C21H28N7O14P2
Ontology: (5'->5')-dinucleotides
INCHIKEY: BAWFJGJZGIEFAR-NNYOXOHSSA-O
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[N+]4=CC=CC(=C4)C(O)=N)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 218.4006448
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
662	1000
663	259

NAME: NAD+
PRECURSORMZ: 663.1091225
PRECURSORTYPE: [M-H]-
FORMULA: C21H28N7O14P2
Ontology: (5'->5')-dinucleotides
INCHIKEY: BAWFJGJZGIEFAR-NNYOXOHSSA-O
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[N+]4=CC=CC(=C4)C(O)=N)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 218.4006448
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
539	181
540	1000
541	116

NAME: Uridine-5'-diphospho-N-acetylgalactosamine disodium salt
PRECURSORMZ: 606.0742939
PRECURSORTYPE: [M-H]-
FORMULA: C17H27N3O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: LFTYTUAZOPRMMI-FTFHWYEPSA-N
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 217.3981422
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
282	86
301	35
323	54
361	98
362	81
384	227
385	329
603	33
604	86
605	502
606	1000

NAME: Glycerophosphate(2)
PRECURSORMZ: 171.0063985
PRECURSORTYPE: [M-H]-
FORMULA: C3H9O6P
Ontology: Glycerophosphates
INCHIKEY: AWUCVROLDVIAJX-GSVOUGTGSA-N
SMILES: OC[C@@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 130.2620348
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	302
79	1000

NAME: Thymidine-5'-diphosphate
PRECURSORMZ: 401.0156568
PRECURSORTYPE: [M-H]-
FORMULA: C10H16N2O11P2
Ontology: Pyrimidine 2'-deoxyribonucleoside diphosphates
INCHIKEY: UJLXYODCHAELLY-XLPZGREQSA-N
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O
RETENTIONTIME: 
CCS: 176.8414858
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
79	1000

NAME: Uridine 5'-diphosphoglucuronic acid
PRECURSORMZ: 579.0270094
PRECURSORTYPE: [M-H]-
FORMULA: C15H22N2O18P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HDYANYHVCAPMJV-LXQIFKJMSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 208.4689059
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
323	33
577	55
578	642
579	1000

NAME: Uridine 5'-diphosphoglucuronic acid
PRECURSORMZ: 579.0270094
PRECURSORTYPE: [M-H]-
FORMULA: C15H22N2O18P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HDYANYHVCAPMJV-LXQIFKJMSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 208.4689059
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
323	74
403	292
578	562
579	1000

NAME: Uridine 5'-diphospho-N-acetylglucosamine
PRECURSORMZ: 606.0742939
PRECURSORTYPE: [M-H]-
FORMULA: C17H27N3O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: LFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES: CC(O)=N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(O)=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 217.3981422
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
605	126
606	1000

NAME: 2-Oxoglutarate
PRECURSORMZ: 145.0142468
PRECURSORTYPE: [M-H]-
FORMULA: C5H6O5
Ontology: Gamma-keto acids and derivatives
INCHIKEY: KPGXRSRHYNQIFN-UHFFFAOYSA-N
SMILES: OC(=O)CCC(=O)C(O)=O
RETENTIONTIME: 
CCS: 125.9706223
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
99	60
100	78
101	348
144	138
145	1000

NAME: beta-Phenylpyruvic acid
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Phenylpyruvic acid derivatives
INCHIKEY: BTNMPGBKDVTSJY-UHFFFAOYSA-N
SMILES: OC(=O)C(=O)CC1=CC=CC=C1
RETENTIONTIME: 
CCS: 132.5196922
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
90	189
91	978
163	1000

NAME: Uridine 5'-monophosphate
PRECURSORMZ: 323.0285905
PRECURSORTYPE: [M-H]-
FORMULA: C9H13N2O9P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: DJJCXFVJDGTHFX-XVFCMESISA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 163.7691261
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78	68
79	1000
96	117
97	347
111	65

NAME: Uridine 5'-diphosphoglucuronic acid
PRECURSORMZ: 579.0270094
PRECURSORTYPE: [M-H]-
FORMULA: C15H22N2O18P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HDYANYHVCAPMJV-LXQIFKJMSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 208.4689059
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
578	135
579	1000

NAME: beta-Phenylpyruvic acid
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Phenylpyruvic acid derivatives
INCHIKEY: BTNMPGBKDVTSJY-UHFFFAOYSA-N
SMILES: OC(=O)C(=O)CC1=CC=CC=C1
RETENTIONTIME: 
CCS: 132.5196922
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
90	307
91	1000

NAME: Thymidine-5'-monophosphate
PRECURSORMZ: 321.0493259
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N2O8P
Ontology: Pyrimidine 2'-deoxyribonucleoside monophosphates
INCHIKEY: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N=C1O
RETENTIONTIME: 
CCS: 166.1191215
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
42	55
77	72
78	223
79	1000
124	107
125	106

NAME: Uridine 5'-diphosphate
PRECURSORMZ: 402.9949214
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N2O12P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: XCCTYIAWTASOJW-XVFCMESISA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 174.4795701
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	420
79	1000

NAME: Uridine-5'-diphospho-N-acetylgalactosamine disodium salt
PRECURSORMZ: 606.0742939
PRECURSORTYPE: [M-H]-
FORMULA: C17H27N3O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: LFTYTUAZOPRMMI-FTFHWYEPSA-N
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 217.3981422
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
385	87
604	69
605	594
606	1000

NAME: Thymidine-3',5'-cyclic monophosphate  sodium salt
PRECURSORMZ: 303.0387613
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N2O7P
Ontology: Pyrimidones
INCHIKEY: QSJFDOVQWZVUQG-UHFFFAOYNA-N
SMILES: CC1=CN(C2CC3OP(O)(=O)OCC3O2)C(=O)NC1=O
RETENTIONTIME: 
CCS: 176.5690493
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
302	249
303	1000

NAME: Xanthosine-5'-monophosphate
PRECURSORMZ: 363.0347385
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N4O9P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O
RETENTIONTIME: 
CCS: 171.3504818
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
211	106
362	774
363	1000

NAME: Xanthosine-5'-monophosphate
PRECURSORMZ: 363.0347385
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N4O9P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O
RETENTIONTIME: 
CCS: 171.3504818
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
362	189
363	1000

NAME: 3' 4' 5 7-tetrahydroxyflavanone
PRECURSORMZ: 287.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O6
Ontology: Flavanones
INCHIKEY: SBHXYTNGIZCORC-ZDUSSCGKSA-N
SMILES: OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 165.7733981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
151	58
286	161
287	1000

NAME: Quercetin
PRECURSORMZ: 301.0353762
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O7
Ontology: Flavonols
INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N
SMILES: OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1
RETENTIONTIME: 
CCS: 166.0397546
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
300	205
301	1000

NAME: apigenin-7-O-glucoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: KMOUJOKENFFTPU-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 197.0643546
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
268	139
269	36
429	38
430	652
431	1000

NAME: Apigenin
PRECURSORMZ: 269.0455469
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O5
Ontology: Flavones
INCHIKEY: KZNIFHPLKGYRTM-UHFFFAOYSA-N
SMILES: OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 160.6521993
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
117	74
268	189
269	1000

NAME: apigenin-7-O-glucoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: KMOUJOKENFFTPU-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 197.0643546
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
267	193
268	1000
269	278
429	112
430	331
431	676

NAME: Quercetin
PRECURSORMZ: 301.0353762
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O7
Ontology: Flavonols
INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N
SMILES: OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1
RETENTIONTIME: 
CCS: 166.0397546
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
300	152
301	1000

NAME: 3' 4' 5 7-tetrahydroxyflavanone
PRECURSORMZ: 287.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O6
Ontology: Flavanones
INCHIKEY: SBHXYTNGIZCORC-ZDUSSCGKSA-N
SMILES: OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 165.7733981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
65	36
134	566
135	1000
151	51

NAME: 3' 4' 5 7-tetrahydroxyflavanone
PRECURSORMZ: 287.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O6
Ontology: Flavanones
INCHIKEY: SBHXYTNGIZCORC-ZDUSSCGKSA-N
SMILES: OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 165.7733981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
107	52
134	115
135	1000
150	239
151	763
286	56
287	68

NAME: 3' 4' 5 7-tetrahydroxyflavanone
PRECURSORMZ: 287.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O6
Ontology: Flavanones
INCHIKEY: SBHXYTNGIZCORC-ZDUSSCGKSA-N
SMILES: OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 165.7733981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
135	463
150	168
151	1000
286	229
287	659

NAME: Rhoifolin
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: RPMNUQRUHXIGHK-PYXJVEIZSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 222.168329
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
268	35
269	100
575	36
576	366
577	1000

NAME: 3' 4' 5 7-tetrahydroxyflavanone
PRECURSORMZ: 287.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O6
Ontology: Flavanones
INCHIKEY: SBHXYTNGIZCORC-ZDUSSCGKSA-N
SMILES: OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 165.7733981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
65	49
83	50
132	38
133	89
134	466
135	1000

NAME: Baicalein-7-O-glucuronide
PRECURSORMZ: 445.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O11
Ontology: Flavonoid-7-O-glucuronides
INCHIKEY: IKIIZLYTISPENI-ZFORQUDYSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 198.5176695
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
268	304
269	1000
270	46

NAME: Rhoifolin
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: RPMNUQRUHXIGHK-PYXJVEIZSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 222.168329
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
576	404
577	1000

NAME: alpha-D-Glucose-1,6-diphosphate
PRECURSORMZ: 338.9887734
PRECURSORTYPE: [M-H]-
FORMULA: C6H14O12P2
Ontology: Hexose phosphates
INCHIKEY: RWHOZGRAXYWRNX-VFUOTHLCSA-N
SMILES: O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O
RETENTIONTIME: 
CCS: 159.4983166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
240	234
241	1000

NAME: Uridine 5'-diphospho-N-acetylglucosamine
PRECURSORMZ: 606.0742939
PRECURSORTYPE: [M-H]-
FORMULA: C17H27N3O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: LFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES: CC(O)=N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(O)=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 217.3981422
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
384	42
385	56
604	32
605	681
606	1000

NAME: Fructose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Pentose phosphates
INCHIKEY: BGWGXPAPYGQALX-VRPWFDPXSA-N
SMILES: OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.2156332
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
96	114
97	1000
139	140

NAME: 3 5 7-trihydroxy-4'-methoxyflavone
PRECURSORMZ: 299.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O6
Ontology: Flavonols
INCHIKEY: SQFSKOYWJBQGKQ-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 168.79172
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
284	45
298	217
299	1000

NAME: 3 5 7-trihydroxy-4'-methoxyflavone
PRECURSORMZ: 299.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O6
Ontology: Flavonols
INCHIKEY: SQFSKOYWJBQGKQ-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 168.79172
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
283	280
284	1000
298	176
299	483

NAME: 3 5 7-trihydroxy-4'-methoxyflavone
PRECURSORMZ: 299.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O6
Ontology: Flavonols
INCHIKEY: SQFSKOYWJBQGKQ-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 168.79172
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
151	198
228	38
283	422
284	1000
298	65

NAME: Luteolin
PRECURSORMZ: 285.0404615
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O6
Ontology: Flavones
INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N
SMILES: OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 163.4002984
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
284	34
285	1000

NAME: Luteolin
PRECURSORMZ: 285.0404615
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O6
Ontology: Flavones
INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N
SMILES: OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 163.4002984
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
132	81
133	1000
285	76

NAME: Uridine 5'-monophosphate
PRECURSORMZ: 323.0285905
PRECURSORTYPE: [M-H]-
FORMULA: C9H13N2O9P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: DJJCXFVJDGTHFX-XVFCMESISA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 163.7691261
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
78	435
79	1000
96	250
97	897
110	43
111	101
320	47

NAME: 3'-METHOXY-4',5,7-TRIHYDROXYFLAVONOL
PRECURSORMZ: 315.0510262
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O7
Ontology: Flavonols
INCHIKEY: IZQSVPBOUDKVDZ-UHFFFAOYSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 171.1481859
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
314	273
315	1000

NAME: Apigenin
PRECURSORMZ: 269.0455469
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O5
Ontology: Flavones
INCHIKEY: KZNIFHPLKGYRTM-UHFFFAOYSA-N
SMILES: OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 160.6521993
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
268	151
269	1000

NAME: Uridine 5'-monophosphate
PRECURSORMZ: 323.0285905
PRECURSORTYPE: [M-H]-
FORMULA: C9H13N2O9P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: DJJCXFVJDGTHFX-XVFCMESISA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 163.7691261
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
79	84
97	74
211	38
322	295
323	1000

NAME: 3' 4' 5 7-tetrahydroxyflavanone
PRECURSORMZ: 287.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O6
Ontology: Flavanones
INCHIKEY: SBHXYTNGIZCORC-ZDUSSCGKSA-N
SMILES: OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 165.7733981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
65	59
134	100
135	1000
151	242

NAME: 3 5 7-trihydroxy-4'-methoxyflavone
PRECURSORMZ: 299.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O6
Ontology: Flavonols
INCHIKEY: SQFSKOYWJBQGKQ-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 168.79172
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
298	92
299	1000

NAME: Luteolin
PRECURSORMZ: 285.0404615
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O6
Ontology: Flavones
INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N
SMILES: OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 163.4002984
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
151	39
284	653
285	1000

NAME: 3 3' 4' 5-tetrahydroxy-7-methoxyflavone
PRECURSORMZ: 315.0510262
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O7
Ontology: Flavonols
INCHIKEY: JGUZGNYPMHHYRK-UHFFFAOYSA-N
SMILES: COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 171.307299
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
314	425
315	1000

NAME: 2-propenyl glucosinolate
PRECURSORMZ: 358.027197
PRECURSORTYPE: [M-H]-
FORMULA: C10H17NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: PHZOWSSBXJXFOR-PTGZALFTSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 170.1700775
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
74	187
75	889
80	34
95	77
96	1000
97	604
358	42

NAME: Apigenin
PRECURSORMZ: 269.0455469
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O5
Ontology: Flavones
INCHIKEY: KZNIFHPLKGYRTM-UHFFFAOYSA-N
SMILES: OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 160.6521993
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
268	108
269	1000

NAME: Baicalein-7-O-glucuronide
PRECURSORMZ: 445.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O11
Ontology: Flavonoid-7-O-glucuronides
INCHIKEY: IKIIZLYTISPENI-ZFORQUDYSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 198.5176695
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
268	220
269	1000

NAME: Rhoifolin
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: RPMNUQRUHXIGHK-PYXJVEIZSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 222.168329
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
576	116
577	1000

NAME: 2-propenyl glucosinolate
PRECURSORMZ: 358.027197
PRECURSORTYPE: [M-H]-
FORMULA: C10H17NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: PHZOWSSBXJXFOR-PTGZALFTSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 170.1700775
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
96	34
97	50
357	207
358	1000

NAME: Naringenin
PRECURSORMZ: 271.061197
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O5
Ontology: Flavanones
INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N
SMILES: OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 163.1992494
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
151	195
270	270
271	1000

NAME: Naringenin
PRECURSORMZ: 271.061197
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O5
Ontology: Flavanones
INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N
SMILES: OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 163.1992494
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
270	117
271	1000

NAME: Naringenin
PRECURSORMZ: 271.061197
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O5
Ontology: Flavanones
INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N
SMILES: OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 163.1992494
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
93	37
107	132
118	126
119	1000
150	252
151	850
270	204
271	826

NAME: apigenin-7-O-glucoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: KMOUJOKENFFTPU-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 197.0643546
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
266	51
267	376
268	1000
269	90

NAME: apigenin-7-O-glucoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: KMOUJOKENFFTPU-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 197.0643546
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
267	218
268	1000
269	241
431	156

NAME: Rhoifolin
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: RPMNUQRUHXIGHK-PYXJVEIZSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 222.168329
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
268	438
269	1000
575	47
576	233
577	894

NAME: Baicalein-7-O-glucuronide
PRECURSORMZ: 445.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O11
Ontology: Flavonoid-7-O-glucuronides
INCHIKEY: IKIIZLYTISPENI-ZFORQUDYSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 198.5176695
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
444	192
445	1000

NAME: Baicalein-7-O-glucuronide
PRECURSORMZ: 445.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O11
Ontology: Flavonoid-7-O-glucuronides
INCHIKEY: IKIIZLYTISPENI-ZFORQUDYSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 198.5176695
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
113	88
174	51
175	105
268	302
269	1000
270	43
444	43
445	294

NAME: Kaempferol-7-neohesperidoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 239.0670965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
592	252
593	1000

NAME: Kaempferol-7-neohesperidoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 239.0670965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
283	86
284	563
285	1000
286	184
593	100

NAME: Kaempferol-7-neohesperidoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 239.0670965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
284	311
285	1000
286	92
591	59
592	136
593	267

NAME: Luteolin-6-C-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid C-glycosides
INCHIKEY: ODBRNZZJSYPIDI-VJXVFPJBSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
RETENTIONTIME: 
CCS: 203.8924295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
326	184
327	818
328	41
356	312
357	863
358	279
368	34
429	67
446	381
447	1000

NAME: Kaempferol-3-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JPUKWEQWGBDDQB-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.6625881
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
226	67
227	231
254	189
255	360
282	42
283	221
284	1000
285	258
447	87

NAME: Kaempferol-3-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JPUKWEQWGBDDQB-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.6625881
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
446	219
447	1000

NAME: Kaempferol-3-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JPUKWEQWGBDDQB-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.6625881
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
283	90
284	469
285	237
445	79
446	620
447	1000

NAME: Baicalein-7-O-glucuronide
PRECURSORMZ: 445.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O11
Ontology: Flavonoid-7-O-glucuronides
INCHIKEY: IKIIZLYTISPENI-ZFORQUDYSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 198.5176695
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
113	147
268	232
269	1000

NAME: eriodictyol-7-O-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: RAFHNDRXYHOLSH-RGHIGTIISA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 227.4137512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
135	316
150	151
151	1000
175	56
286	234
287	922
288	80
448	36
449	129

NAME: eriodictyol-7-O-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: RAFHNDRXYHOLSH-RGHIGTIISA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 227.4137512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
287	184
448	323
449	1000

NAME: apigenin-7-O-glucoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: KMOUJOKENFFTPU-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 197.0643546
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
430	331
431	1000

NAME: Luteolin
PRECURSORMZ: 285.0404615
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O6
Ontology: Flavones
INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N
SMILES: OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 163.4002984
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
284	320
285	1000

NAME: eriodictyol-7-O-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: RAFHNDRXYHOLSH-RGHIGTIISA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 227.4137512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
151	85
286	486
287	1000
288	41
448	129
449	539

NAME: eriodictyol-7-O-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: RAFHNDRXYHOLSH-RGHIGTIISA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 227.4137512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
286	114
287	1000
288	56
448	61
449	702

NAME: Myricetin
PRECURSORMZ: 317.0302908
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O8
Ontology: Flavonols
INCHIKEY: IKMDFBPHZNJCSN-UHFFFAOYSA-N
SMILES: OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1
RETENTIONTIME: 
CCS: 168.5663874
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
316	164
317	1000

NAME: Isorhamnetin-3-O-glucoside
PRECURSORMZ: 477.1038496
PRECURSORTYPE: [M-H]-
FORMULA: C22H22O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: CQLRUIIRRZYHHS-LFXZADKFSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 216.8963493
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 14
242	67
243	267
270	86
271	156
284	41
285	203
286	51
299	109
312	68
313	526
314	1000
315	206
476	69
477	219

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
622	237
623	1000

NAME: Isorhamnetin-3-O-glucoside
PRECURSORMZ: 477.1038496
PRECURSORTYPE: [M-H]-
FORMULA: C22H22O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: CQLRUIIRRZYHHS-LFXZADKFSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 216.8963493
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
243	68
285	57
313	405
314	1000
315	197
475	81
476	248
477	833

NAME: Isorhamnetin-3-O-glucoside
PRECURSORMZ: 477.1038496
PRECURSORTYPE: [M-H]-
FORMULA: C22H22O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: CQLRUIIRRZYHHS-LFXZADKFSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 216.8963493
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
313	48
314	376
315	66
475	108
476	652
477	1000

NAME: Kaempferol-7-neohesperidoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 239.0670965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
592	65
593	1000

NAME: Kaempferol-3-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JPUKWEQWGBDDQB-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.6625881
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
446	244
447	1000

NAME: Myricetin
PRECURSORMZ: 317.0302908
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O8
Ontology: Flavonols
INCHIKEY: IKMDFBPHZNJCSN-UHFFFAOYSA-N
SMILES: OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1
RETENTIONTIME: 
CCS: 168.5663874
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
316	428
317	1000

NAME: Rhoifolin
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: RPMNUQRUHXIGHK-PYXJVEIZSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 222.168329
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
267	82
268	427
269	1000
270	53
574	40
576	61
577	90

NAME: Glucose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-GASJEMHNSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
79	65
96	306
97	1000
259	275

NAME: eriodictyol-7-O-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: RAFHNDRXYHOLSH-RGHIGTIISA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 227.4137512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
131	74
134	166
135	944
150	171
151	1000
286	41
287	56

NAME: Luteolin
PRECURSORMZ: 285.0404615
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O6
Ontology: Flavones
INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N
SMILES: OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 163.4002984
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
107	68
132	164
133	1000
151	128
283	58
284	243
285	435

NAME: Myricetin
PRECURSORMZ: 317.0302908
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O8
Ontology: Flavonols
INCHIKEY: IKMDFBPHZNJCSN-UHFFFAOYSA-N
SMILES: OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1
RETENTIONTIME: 
CCS: 168.5663874
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
107	58
136	41
137	387
150	304
151	1000
179	164
271	40
299	48
316	79
317	61

NAME: Myricetin
PRECURSORMZ: 317.0302908
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O8
Ontology: Flavonols
INCHIKEY: IKMDFBPHZNJCSN-UHFFFAOYSA-N
SMILES: OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1
RETENTIONTIME: 
CCS: 168.5663874
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
137	313
150	49
151	651
178	56
179	274
316	225
317	1000

NAME: Naringenin
PRECURSORMZ: 271.061197
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O5
Ontology: Flavanones
INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N
SMILES: OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 163.1992494
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
63	103
65	60
83	47
107	158
118	193
119	1000
150	64
151	399
270	33
271	37

NAME: Kaempferol-7-neohesperidoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 239.0670965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
283	127
284	406
285	1000
286	138

NAME: Rhoifolin
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: RPMNUQRUHXIGHK-PYXJVEIZSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 222.168329
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
267	179
268	775
269	1000

NAME: Isorhamnetin-3-O-glucoside
PRECURSORMZ: 477.1038496
PRECURSORTYPE: [M-H]-
FORMULA: C22H22O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: CQLRUIIRRZYHHS-LFXZADKFSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 216.8963493
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
476	273
477	1000

NAME: Naringenin
PRECURSORMZ: 271.061197
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O5
Ontology: Flavanones
INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N
SMILES: OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 163.1992494
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
65	91
83	44
107	84
118	142
119	1000
150	40
151	103
271	42

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
298	43
299	393
300	1000
301	532
302	58
446	42
447	109

NAME: eriodictyol-7-O-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: RAFHNDRXYHOLSH-RGHIGTIISA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 227.4137512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
134	42
135	655
150	45
151	1000
287	674
288	49
448	44
449	46

NAME: Glucose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-GASJEMHNSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
79	819
96	656
97	1000

NAME: Luteolin-6-C-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid C-glycosides
INCHIKEY: ODBRNZZJSYPIDI-VJXVFPJBSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
RETENTIONTIME: 
CCS: 203.8924295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
327	61
446	239
447	1000

NAME: Kaempferol-3-O-rutinoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RTATXGUCZHCSNG-QHWHWDPRSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 224.998807
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
592	270
593	1000

NAME: Daidzein-8-C-glucoside
PRECURSORMZ: 415.1034557
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O9
Ontology: Isoflavonoid C-glycosides
INCHIKEY: HKEAFJYKMMKDOR-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 198.5500912
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
265	45
266	352
267	1000
268	113
277	102
295	138

NAME: Daidzein-8-C-glucoside
PRECURSORMZ: 415.1034557
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O9
Ontology: Isoflavonoid C-glycosides
INCHIKEY: HKEAFJYKMMKDOR-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 198.5500912
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
265	34
266	135
267	1000
276	30
277	67
293	78
294	462
295	953
296	54
414	198
415	256

NAME: Luteolin-7-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PEFNSGRTCBGNAN-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.1743496
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
284	108
285	487
446	401
447	1000

NAME: Isoquercitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
255	60
271	144
298	64
299	340
300	1000
301	282

NAME: Isoquercitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
299	256
300	1000
301	598
462	59
463	270

NAME: Naringenin-7-O-glucoside
PRECURSORMZ: 433.1140204
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O10
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: DLIKSSGEMUFQOK-SFTVRKLSSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 197.7449222
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
119	296
151	394
270	243
271	1000

NAME: Quercetin-3-O-arabinoglucoside
PRECURSORMZ: 595.1304583
PRECURSORTYPE: [M-H]-
FORMULA: C26H28O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: YNMFDPCLPIMRFD-KSPKLRDJSA-N
SMILES: O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 241.0849696
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
594	314
595	1000

NAME: Naringenin-7-O-glucoside
PRECURSORMZ: 433.1140204
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O10
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: DLIKSSGEMUFQOK-SFTVRKLSSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 197.7449222
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
270	185
271	1000

NAME: 4'-hydroxyisoflavone-7-O-glucoside
PRECURSORMZ: 415.1034557
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O9
Ontology: Isoflavonoid O-glycosides
INCHIKEY: KYQZWONCHDNPDP-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 194.1900928
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
414	81
415	1000

NAME: Isorhamnetin-3-O-glucoside
PRECURSORMZ: 477.1038496
PRECURSORTYPE: [M-H]-
FORMULA: C22H22O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: CQLRUIIRRZYHHS-LFXZADKFSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 216.8963493
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
476	139
477	1000

NAME: Luteolin-7-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PEFNSGRTCBGNAN-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.1743496
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
446	175
447	1000

NAME: Myricitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 202.9005839
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
271	100
315	259
316	1000
317	219

NAME: Daidzein-8-C-glucoside
PRECURSORMZ: 415.1034557
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O9
Ontology: Isoflavonoid C-glycosides
INCHIKEY: HKEAFJYKMMKDOR-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 198.5500912
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
265	76
266	371
267	1000
268	111
276	31
277	77
293	44
294	176
295	575
296	38
415	63

NAME: Quercetin-3-O-arabinoglucoside
PRECURSORMZ: 595.1304583
PRECURSORTYPE: [M-H]-
FORMULA: C26H28O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: YNMFDPCLPIMRFD-KSPKLRDJSA-N
SMILES: O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 241.0849696
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
299	262
300	643
301	312
592	42
593	132
594	722
595	1000

NAME: Myricitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 202.9005839
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
315	318
316	1000
317	241
462	336
463	845

NAME: Hyperoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-DTGCRPNFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
255	65
271	129
298	51
299	415
300	1000
301	321

NAME: Myricitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 202.9005839
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
151	54
258	48
270	170
271	645
286	78
287	122
313	49
314	269
315	455
316	1000
317	287
463	39

NAME: Luteolin-7-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PEFNSGRTCBGNAN-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.1743496
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
446	292
447	1000

NAME: Daidzein-8-C-glucoside
PRECURSORMZ: 415.1034557
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O9
Ontology: Isoflavonoid C-glycosides
INCHIKEY: HKEAFJYKMMKDOR-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 198.5500912
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
267	73
294	141
295	559
413	38
414	252
415	1000

NAME: Luteolin-6-C-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid C-glycosides
INCHIKEY: ODBRNZZJSYPIDI-VJXVFPJBSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
RETENTIONTIME: 
CCS: 203.8924295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
446	77
447	1000

NAME: Luteolin-7-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PEFNSGRTCBGNAN-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.1743496
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
283	41
284	1000
285	635
286	60
445	80
446	316
447	571

NAME: Luteolin-7-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PEFNSGRTCBGNAN-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.1743496
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
283	328
284	1000
285	529
286	83
446	71
447	118

NAME: Hyperoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-DTGCRPNFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
151	37
255	175
270	162
271	405
272	57
298	78
299	591
300	1000
301	214

NAME: Naringenin-7-O-glucoside
PRECURSORMZ: 433.1140204
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O10
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: DLIKSSGEMUFQOK-SFTVRKLSSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 197.7449222
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
270	170
271	1000
432	58
433	685

NAME: Kaempferol-3-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JPUKWEQWGBDDQB-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.6625881
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
255	89
283	365
284	1000
285	234
286	35
445	75
446	88
447	364

NAME: Myricitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 202.9005839
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
270	38
315	382
316	1000
317	98
462	32
463	157

NAME: Naringenin-7-O-glucoside
PRECURSORMZ: 433.1140204
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O10
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: DLIKSSGEMUFQOK-SFTVRKLSSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 197.7449222
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
270	295
271	1000
272	50
432	33
433	89

NAME: Naringenin-7-O-glucoside
PRECURSORMZ: 433.1140204
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O10
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: DLIKSSGEMUFQOK-SFTVRKLSSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 197.7449222
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
271	302
432	231
433	1000

NAME: Daidzein-8-C-glucoside
PRECURSORMZ: 415.1034557
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O9
Ontology: Isoflavonoid C-glycosides
INCHIKEY: HKEAFJYKMMKDOR-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 198.5500912
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
295	39
414	235
415	1000

NAME: Daidzein-8-C-glucoside
PRECURSORMZ: 415.1034557
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O9
Ontology: Isoflavonoid C-glycosides
INCHIKEY: HKEAFJYKMMKDOR-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 198.5500912
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
414	108
415	1000

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
299	222
300	1000
301	788
445	44
446	274
447	787

NAME: Isoquercitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
300	38
301	35
462	540
463	1000

NAME: Isoquercitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
243	33
254	66
255	218
270	70
271	380
272	39
298	83
299	304
300	1000
301	259

NAME: Kaempferol-7-neohesperidoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 239.0670965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
284	113
285	536
286	36
591	51
592	431
593	1000

NAME: Kaempferol-3-O-alpha-L-rhamnoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 198.5171793
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
430	122
431	1000

NAME: UROCANIC ACID
PRECURSORMZ: 137.0356509
PRECURSORTYPE: [M-H]-
FORMULA: C6H6N2O2
Ontology: Imidazolyl carboxylic acids and derivatives
INCHIKEY: LOIYMIARKYCTBW-OWOJBTEDSA-N
SMILES: OC(=O)\C=C\C1=CN=CN1
RETENTIONTIME: 
CCS: 125.2259457
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
93	77
137	1000

NAME: CAFFEIC ACID
PRECURSORMZ: 179.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O4
Ontology: Hydroxycinnamic acids
INCHIKEY: QAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES: OC(=O)\C=C\C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 135.5545604
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
134	179
135	1000
178	77
179	218

NAME: (+)-3 3' 4' 5 7-Pentahydroxyflavan
PRECURSORMZ: 289.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C15H14O6
Ontology: Catechins
INCHIKEY: PFTAWBLQPZVEMU-ZFWWWQNUSA-N
SMILES: O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 167.2576758
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
203	90
205	59
245	194
288	356
289	1000

NAME: Quercetin-3-O-arabinoglucoside
PRECURSORMZ: 595.1304583
PRECURSORTYPE: [M-H]-
FORMULA: C26H28O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: YNMFDPCLPIMRFD-KSPKLRDJSA-N
SMILES: O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 241.0849696
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
270	41
271	85
298	61
299	291
300	1000
301	361
595	82

NAME: Procyanidin B2
PRECURSORMZ: 577.1351498
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O12
Ontology: Biflavonoids and polyflavonoids
INCHIKEY: XFZJEEAOWLFHDH-NFJBMHMQSA-N
SMILES: O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
RETENTIONTIME: 
CCS: 232.6141095
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
576	127
577	1000

NAME: Isoquercitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
299	225
300	736
301	461
461	77
462	456
463	1000

NAME: Gibberellin A4
PRECURSORMZ: 331.1550974
PRECURSORTYPE: [M-H]-
FORMULA: C19H24O5
Ontology: C19-gibberellin 6-carboxylic acids
INCHIKEY: RSQSQJNRHICNNH-WTVOOMFRSA-N
SMILES: CC12[C@H]3[C@H](C(O)=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)C(=C)C5
RETENTIONTIME: 
CCS: 182.5753534
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
243	35
330	136
331	1000

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
446	116
447	1000

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
300	46
301	120
446	348
447	1000

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
151	116
254	35
255	45
271	125
298	71
299	493
300	1000
301	623
302	41

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
431	34
576	285
577	1000

NAME: Kaempferol-3-O-alpha-L-rhamnoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 198.5171793
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
226	43
227	225
254	141
255	491
282	133
283	224
284	1000
285	518
431	34

NAME: Kaempferol-3-O-alpha-L-rhamnoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 198.5171793
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
283	120
284	808
285	1000
430	186
431	740

NAME: 4'-hydroxyisoflavone-7-O-glucoside
PRECURSORMZ: 415.1034557
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O9
Ontology: Isoflavonoid O-glycosides
INCHIKEY: KYQZWONCHDNPDP-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 194.1900928
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
132	51
250	66
251	149
252	1000
253	61

NAME: 4'-hydroxyisoflavone-7-O-glucoside
PRECURSORMZ: 415.1034557
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O9
Ontology: Isoflavonoid O-glycosides
INCHIKEY: KYQZWONCHDNPDP-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 194.1900928
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
250	44
251	317
252	1000
253	102
415	92

NAME: N-Acetylneuraminate
PRECURSORMZ: 308.0987047
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO9
Ontology: N-acylneuraminic acids
INCHIKEY: SQVRNKJHWKZAKO-LUWBGTNYSA-N
SMILES: CC(=O)N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
RETENTIONTIME: 
CCS: 165.4680518
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
86	221
87	1000
169	81
170	217

NAME: N-Acetylneuraminate
PRECURSORMZ: 308.0987047
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO9
Ontology: N-acylneuraminic acids
INCHIKEY: SQVRNKJHWKZAKO-LUWBGTNYSA-N
SMILES: CC(=O)N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
RETENTIONTIME: 
CCS: 165.4680518
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
87	63
308	1000

NAME: Guanosine 5'-monophosphate
PRECURSORMZ: 362.0507229
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 172.3660334
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
79	1000
150	101

NAME: Gibberellin A4
PRECURSORMZ: 331.1550974
PRECURSORTYPE: [M-H]-
FORMULA: C19H24O5
Ontology: C19-gibberellin 6-carboxylic acids
INCHIKEY: RSQSQJNRHICNNH-WTVOOMFRSA-N
SMILES: CC12[C@H]3[C@H](C(O)=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)C(=C)C5
RETENTIONTIME: 
CCS: 182.5753534
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
43	1000
73	60
212	168
213	640
255	58
269	59
285	76
330	67
331	106

NAME: 4'-hydroxyisoflavone-7-O-glucoside
PRECURSORMZ: 415.1034557
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O9
Ontology: Isoflavonoid O-glycosides
INCHIKEY: KYQZWONCHDNPDP-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 194.1900928
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
414	214
415	1000

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
576	145
577	1000

NAME: Kaempferol-3-O-alpha-L-rhamnoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 198.5171793
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
255	130
282	46
283	247
284	1000
285	631
430	76
431	125

NAME: Quercetin-3-O-arabinoglucoside
PRECURSORMZ: 595.1304583
PRECURSORTYPE: [M-H]-
FORMULA: C26H28O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: YNMFDPCLPIMRFD-KSPKLRDJSA-N
SMILES: O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 241.0849696
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
299	325
300	1000
301	333
302	38
592	35
593	70
594	115
595	190

NAME: 4'-hydroxyisoflavone-7-O-glucoside
PRECURSORMZ: 415.1034557
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O9
Ontology: Isoflavonoid O-glycosides
INCHIKEY: KYQZWONCHDNPDP-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 194.1900928
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
251	155
252	1000
253	49
414	111
415	733

NAME: N-Acetylneuraminate
PRECURSORMZ: 308.0987047
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO9
Ontology: N-acylneuraminic acids
INCHIKEY: SQVRNKJHWKZAKO-LUWBGTNYSA-N
SMILES: CC(=O)N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
RETENTIONTIME: 
CCS: 165.4680518
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
86	151
87	1000
98	101

NAME: Isoquercitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
462	156
463	1000

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
285	32
429	37
430	349
431	441
432	162
575	77
576	533
577	1000

NAME: (+)-3 3' 4' 5 7-Pentahydroxyflavan
PRECURSORMZ: 289.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C15H14O6
Ontology: Catechins
INCHIKEY: PFTAWBLQPZVEMU-ZFWWWQNUSA-N
SMILES: O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 167.2576758
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
288	106
289	1000

NAME: Procyanidin B2
PRECURSORMZ: 577.1351498
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O12
Ontology: Biflavonoids and polyflavonoids
INCHIKEY: XFZJEEAOWLFHDH-NFJBMHMQSA-N
SMILES: O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
RETENTIONTIME: 
CCS: 232.6141095
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
289	34
424	56
425	182
426	90
576	356
577	1000

NAME: Procyanidin B1
PRECURSORMZ: 577.1351498
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O12
Ontology: Biflavonoids and polyflavonoids
INCHIKEY: XFZJEEAOWLFHDH-UKWJTHFESA-N
SMILES: O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
RETENTIONTIME: 
CCS: 232.6141095
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
289	49
424	76
425	289
426	59
576	609
577	1000

NAME: Quercetin-3-O-arabinoglucoside
PRECURSORMZ: 595.1304583
PRECURSORTYPE: [M-H]-
FORMULA: C26H28O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: YNMFDPCLPIMRFD-KSPKLRDJSA-N
SMILES: O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 241.0849696
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
300	104
301	71
593	55
594	674
595	1000

NAME: CAFFEIC ACID
PRECURSORMZ: 179.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O4
Ontology: Hydroxycinnamic acids
INCHIKEY: QAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES: OC(=O)\C=C\C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 135.5545604
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
134	337
135	1000

NAME: Quercetin-3-O-arabinoglucoside
PRECURSORMZ: 595.1304583
PRECURSORTYPE: [M-H]-
FORMULA: C26H28O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: YNMFDPCLPIMRFD-KSPKLRDJSA-N
SMILES: O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 241.0849696
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
594	375
595	1000

NAME: Procyanidin B2
PRECURSORMZ: 577.1351498
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O12
Ontology: Biflavonoids and polyflavonoids
INCHIKEY: XFZJEEAOWLFHDH-NFJBMHMQSA-N
SMILES: O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
RETENTIONTIME: 
CCS: 232.6141095
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
125	343
150	36
245	110
288	133
289	1000
290	36
407	143
425	39

NAME: CAFFEIC ACID
PRECURSORMZ: 179.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O4
Ontology: Hydroxycinnamic acids
INCHIKEY: QAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES: OC(=O)\C=C\C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 135.5545604
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
135	39
178	121
179	1000

NAME: UDP-beta-L-rhamnose
PRECURSORMZ: 549.0528302
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O16P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: DRDCJEIZVLVWNC-YUJZQKNVSA-N
SMILES: C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 205.7687204
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
548	152
549	1000

NAME: 2-Deoxy-D-glucose
PRECURSORMZ: 163.061197
PRECURSORTYPE: [M-H]-
FORMULA: C6H12O5
Ontology: Hexoses
INCHIKEY: PMMURAAUARKVCB-CERMHHMHSA-N
SMILES: OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 128.6255864
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
85	1000

NAME: 4-Methylsulfinylbutyl glucosinolate
PRECURSORMZ: 436.041133
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: GMMLNKINDDUDCF-RFOBZYEESA-N
SMILES: CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 184.6848416
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
74	46
75	190
95	133
96	1000
97	401
177	137
178	218

NAME: Lactulose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: JCQLYHFGKNRPGE-FCVZTGTOSA-N
SMILES: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 174.5796053
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
160	37
161	1000
179	40

NAME: Sorbitol
PRECURSORMZ: 181.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C6H14O6
Ontology: Sugar alcohols
INCHIKEY: FBPFZTCFMRRESA-JGWLITMVSA-N
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
RETENTIONTIME: 
CCS: 132.9250301
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
180	83
181	1000

NAME: 4-Methylsulfinylbutyl glucosinolate
PRECURSORMZ: 436.041133
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: GMMLNKINDDUDCF-RFOBZYEESA-N
SMILES: CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 184.6848416
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
96	104
97	206
178	140
372	295
435	447
436	1000

NAME: 4-Methylsulfinylbutyl glucosinolate
PRECURSORMZ: 436.041133
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: GMMLNKINDDUDCF-RFOBZYEESA-N
SMILES: CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 184.6848416
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
75	199
95	315
96	1000
97	569

NAME: Maltitol
PRECURSORMZ: 343.1245851
PRECURSORTYPE: [M-H]-
FORMULA: C12H24O11
Ontology: Fatty acyl glycosides of mono- and disaccharides
INCHIKEY: VQHSOMBJVWLPSR-WUJBLJFYSA-N
SMILES: OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
RETENTIONTIME: 
CCS: 180.1812634
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
59	359
71	82
88	50
89	1000
119	307

NAME: Maltitol
PRECURSORMZ: 343.1245851
PRECURSORTYPE: [M-H]-
FORMULA: C12H24O11
Ontology: Fatty acyl glycosides of mono- and disaccharides
INCHIKEY: VQHSOMBJVWLPSR-WUJBLJFYSA-N
SMILES: OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
RETENTIONTIME: 
CCS: 180.1812634
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
342	97
343	1000

NAME: Homogenentisic acid
PRECURSORMZ: 167.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O4
Ontology: 2(hydroxyphenyl)acetic acids
INCHIKEY: IGMNYECMUMZDDF-UHFFFAOYSA-N
SMILES: OC(=O)CC1=CC(O)=CC=C1O
RETENTIONTIME: 
CCS: 131.2560352
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
122	316
123	1000

NAME: (+-)-Jasmonic acid
PRECURSORMZ: 209.1183179
PRECURSORTYPE: [M-H]-
FORMULA: C12H18O3
Ontology: Jasmonic acids
INCHIKEY: ZNJFBWYDHIGLCU-HWKXXFMVSA-N
SMILES: CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
RETENTIONTIME: 
CCS: 152.6786117
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
58	174
59	1000
209	177

NAME: 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Hydroxycinnamic acids
INCHIKEY: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: OC(=O)\C=C\C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 132.7145287
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
119	75
162	78
163	1000

NAME: 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Hydroxycinnamic acids
INCHIKEY: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: OC(=O)\C=C\C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 132.7145287
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
118	222
119	1000

NAME: 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Hydroxycinnamic acids
INCHIKEY: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: OC(=O)\C=C\C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 132.7145287
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
118	204
119	1000
163	135

NAME: Glucoerucin
PRECURSORMZ: 420.0462183
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO9S3
Ontology: Alkylglucosinolates
INCHIKEY: GKUMMDFLKGFCKH-KALKGZTMSA-N
SMILES: CSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 182.4290747
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
74	162
75	573
95	121
96	923
97	1000
416	32
418	43
419	78
420	450

NAME: Glucoerucin
PRECURSORMZ: 420.0462183
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO9S3
Ontology: Alkylglucosinolates
INCHIKEY: GKUMMDFLKGFCKH-KALKGZTMSA-N
SMILES: CSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 182.4290747
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
419	143
420	1000

NAME: R-2-hydroxy-3-butenyl glucosinolate
PRECURSORMZ: 388.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: MYHSVHWQEVDFQT-QGHXNALESA-N
SMILES: OC[C@H]1OC(S\C(C[C@@H](O)C=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 176.0890932
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
387	41
388	1000

NAME: rosmarinic acid
PRECURSORMZ: 359.077241
PRECURSORTYPE: [M-H]-
FORMULA: C18H16O8
Ontology: Coumaric acids and derivatives
INCHIKEY: DOUMFZQKYFQNTF-GIZXNFQBSA-N
SMILES: OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 181.2276172
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
160	203
161	1000
179	57
196	150
197	403

NAME: Rutin
PRECURSORMZ: 609.1461084
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: IKGXIBQEEMLURG-NVPNHPEKSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 227.7127405
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
299	342
300	1000
301	337
302	40
606	70
607	254
608	889
609	968

NAME: Catechin
PRECURSORMZ: 289.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C15H14O6
Ontology: Catechins
INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 167.2576758
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
205	54
245	202
288	316
289	1000

NAME: Rutin
PRECURSORMZ: 609.1461084
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: IKGXIBQEEMLURG-NVPNHPEKSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 227.7127405
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
300	72
301	44
607	34
608	554
609	1000

NAME: R-2-hydroxy-3-butenyl glucosinolate
PRECURSORMZ: 388.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: MYHSVHWQEVDFQT-QGHXNALESA-N
SMILES: OC[C@H]1OC(S\C(C[C@@H](O)C=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 176.0890932
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
387	189
388	1000

NAME: Rutin
PRECURSORMZ: 609.1461084
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: IKGXIBQEEMLURG-NVPNHPEKSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 227.7127405
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
608	413
609	1000

NAME: rosmarinic acid
PRECURSORMZ: 359.077241
PRECURSORTYPE: [M-H]-
FORMULA: C18H16O8
Ontology: Coumaric acids and derivatives
INCHIKEY: DOUMFZQKYFQNTF-GIZXNFQBSA-N
SMILES: OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 181.2276172
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
133	34
135	142
160	145
161	1000
179	34
196	38
197	33

NAME: Rutin
PRECURSORMZ: 609.1461084
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: IKGXIBQEEMLURG-NVPNHPEKSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 227.7127405
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
271	104
298	53
299	377
300	1000
301	406
609	64

NAME: L-Saccharopine
PRECURSORMZ: 275.1248599
PRECURSORTYPE: [M-H]-
FORMULA: C11H20N2O6
Ontology: Glutamic acid and derivatives
INCHIKEY: ZDGJAHTZVHVLOT-YUMQZZPRSA-N
SMILES: N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 163.0957109
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
257	170
274	107
275	1000

NAME: Rutin
PRECURSORMZ: 609.1461084
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: IKGXIBQEEMLURG-NVPNHPEKSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 227.7127405
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
608	51
609	1000

NAME: D-(+)-Sorbose
PRECURSORMZ: 179.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C6H12O6
Ontology: Monosaccharides
INCHIKEY: LKDRXBCSQODPBY-IANNHFEVSA-N
SMILES: OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 131.7239455
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
71	52
88	103
89	1000
179	81

NAME: Rutin
PRECURSORMZ: 609.1461084
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: IKGXIBQEEMLURG-NVPNHPEKSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 227.7127405
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
298	37
299	298
300	1000
301	339
302	47
606	74
607	101
608	155
609	354

NAME: 4-Methylsulfinylbutyl glucosinolate
PRECURSORMZ: 436.041133
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: GMMLNKINDDUDCF-RFOBZYEESA-N
SMILES: CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 184.6848416
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
435	226
436	1000

NAME: N-Acetylneuraminate
PRECURSORMZ: 308.0987047
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO9
Ontology: N-acylneuraminic acids
INCHIKEY: SQVRNKJHWKZAKO-LUWBGTNYSA-N
SMILES: CC(=O)N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
RETENTIONTIME: 
CCS: 165.4680518
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
87	1000

NAME: Guanosine 5'-monophosphate
PRECURSORMZ: 362.0507229
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 172.3660334
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
361	173
362	1000

NAME: gamma,gamma-Dimethyallyl pyrophosphate ammonium salt
PRECURSORMZ: 244.9985502
PRECURSORTYPE: [M-H]-
FORMULA: C5H12O7P2
Ontology: Isoprenoid phosphates
INCHIKEY: CBIDRCWHNCKSTO-UHFFFAOYNA-N
SMILES: CC(C)=CCOP(O)(=O)OP(O)(O)=O
RETENTIONTIME: 
CCS: 145.6763635
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	192
79	1000
227	44
245	61

NAME: D-(-)-Quinic acid
PRECURSORMZ: 191.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C7H12O6
Ontology: Quinic acids and derivatives
INCHIKEY: AAWZDTNXLSGCEK-LNVDRNJUSA-N
SMILES: O[C@@H]1CC(O)(C[C@@H](O)C1O)C(O)=O
RETENTIONTIME: 
CCS: 136.0426542
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
190	75
191	1000

NAME: N-Acetylneuraminate
PRECURSORMZ: 308.0987047
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO9
Ontology: N-acylneuraminic acids
INCHIKEY: SQVRNKJHWKZAKO-LUWBGTNYSA-N
SMILES: CC(=O)N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
RETENTIONTIME: 
CCS: 165.4680518
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
86	203
87	1000
170	79

NAME: 2'-Deoxyuridine
PRECURSORMZ: 227.067345
PRECURSORTYPE: [M-H]-
FORMULA: C9H12N2O5
Ontology: Pyrimidine 2'-deoxyribonucleosides
INCHIKEY: MXHRCPNRJAMMIM-SHYZEUOFSA-N
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 149.6603795
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
226	103
227	1000

NAME: N-Acetyl-D-mannosamine
PRECURSORMZ: 220.0826607
PRECURSORTYPE: [M-H]-
FORMULA: C8H15NO6
Ontology: N-acyl-alpha-hexosamines
INCHIKEY: OVRNDRQMDRJTHS-ZTVVOAFPSA-N
SMILES: CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 145.9312113
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
118	140
119	1000

NAME: Mannose 1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-RWOPYEJCSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
258	214
259	1000

NAME: Mannose 1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-RWOPYEJCSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
79	126
96	297
97	1000
258	338
259	549

NAME: Mannose 1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-RWOPYEJCSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
79	1000
96	354
97	993

NAME: CHLOROGENIC ACID
PRECURSORMZ: 353.0878057
PRECURSORTYPE: [M-H]-
FORMULA: C16H18O9
Ontology: Quinic acids and derivatives
INCHIKEY: CWVRJTMFETXNAD-JUHZACGLSA-N
SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 177.8649823
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
190	239
191	1000

NAME: CHLOROGENIC ACID
PRECURSORMZ: 353.0878057
PRECURSORTYPE: [M-H]-
FORMULA: C16H18O9
Ontology: Quinic acids and derivatives
INCHIKEY: CWVRJTMFETXNAD-JUHZACGLSA-N
SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 177.8649823
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
190	118
191	1000

NAME: Maltotriose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: FYGDTMLNYKFZSV-DZOUCCHMSA-N
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.2509152
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
160	123
161	1000
179	176

NAME: UDP-xylose
PRECURSORMZ: 535.0371801
PRECURSORTYPE: [M-H]-
FORMULA: C14H22N2O16P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: DQQDLYVHOTZLOR-WJCCNOJNSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)OC([C@@H]1O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 200.6079997
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
534	96
535	1000

NAME: UDP-xylose
PRECURSORMZ: 535.0371801
PRECURSORTYPE: [M-H]-
FORMULA: C14H22N2O16P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: DQQDLYVHOTZLOR-WJCCNOJNSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)OC([C@@H]1O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 200.6079997
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
291	61
322	291
323	1000
385	107
533	43

NAME: Gibberellin A4
PRECURSORMZ: 331.1550974
PRECURSORTYPE: [M-H]-
FORMULA: C19H24O5
Ontology: C19-gibberellin 6-carboxylic acids
INCHIKEY: RSQSQJNRHICNNH-WTVOOMFRSA-N
SMILES: CC12[C@H]3[C@H](C(O)=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)C(=C)C5
RETENTIONTIME: 
CCS: 182.5753534
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
330	53
331	1000

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
282	393
283	914
284	409
285	1000
286	141
429	64
430	136
431	64
432	41

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
282	91
283	562
284	490
285	1000
286	61
428	47
429	100
430	469
431	221
432	46
576	35
577	44

NAME: Pyridoxal 5-phosphate
PRECURSORMZ: 246.0172975
PRECURSORTYPE: [M-H]-
FORMULA: C8H10NO6P
Ontology: Pyridoxals and derivatives
INCHIKEY: NGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES: CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=N1
RETENTIONTIME: 
CCS: 147.7236448
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
205	1000

NAME: Pantothenate
PRECURSORMZ: 218.1033962
PRECURSORTYPE: [M-H]-
FORMULA: C9H17NO5
Ontology: Secondary alcohols
INCHIKEY: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)[C@@H](O)C(O)=NCCC(O)=O
RETENTIONTIME: 
CCS: 149.1912323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
87	108
88	1000
146	576
217	333
218	596

NAME: Maltotriose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: FYGDTMLNYKFZSV-DZOUCCHMSA-N
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.2509152
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
161	592
341	561
503	1000

NAME: Dihydroorotate
PRECURSORMZ: 157.0254802
PRECURSORTYPE: [M-H]-
FORMULA: C5H6N2O4
Ontology: Alpha amino acids and derivatives
INCHIKEY: UFIVEPVSAGBUSI-REOHCLBHSA-N
SMILES: OC(=O)[C@@H]1CC(O)=NC(O)=N1
RETENTIONTIME: 
CCS: 126.045648
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
112	47
113	395
156	187
157	1000

NAME: (+-)-Jasmonic acid
PRECURSORMZ: 209.1183179
PRECURSORTYPE: [M-H]-
FORMULA: C12H18O3
Ontology: Jasmonic acids
INCHIKEY: ZNJFBWYDHIGLCU-HWKXXFMVSA-N
SMILES: CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
RETENTIONTIME: 
CCS: 152.6786117
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
58	140
59	1000

NAME: UDP-xylose
PRECURSORMZ: 535.0371801
PRECURSORTYPE: [M-H]-
FORMULA: C14H22N2O16P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: DQQDLYVHOTZLOR-WJCCNOJNSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)OC([C@@H]1O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 200.6079997
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
322	241
323	1000
533	42
534	153
535	432

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
283	95
284	248
285	1000
429	126
430	782
431	774
432	346
576	160
577	248

NAME: Procyanidin B1
PRECURSORMZ: 577.1351498
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O12
Ontology: Biflavonoids and polyflavonoids
INCHIKEY: XFZJEEAOWLFHDH-UKWJTHFESA-N
SMILES: O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
RETENTIONTIME: 
CCS: 232.6141095
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
576	231
577	1000

NAME: Kaempferol-3-O-alpha-L-rhamnoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 198.5171793
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
284	77
285	287
430	456
431	1000

NAME: Gibberelin A3
PRECURSORMZ: 345.1343619
PRECURSORTYPE: [M-H]-
FORMULA: C19H22O6
Ontology: C19-gibberellin 6-carboxylic acids
INCHIKEY: IXORZMNAPKEEDV-QTWFBFKQSA-N
SMILES: CC12[C@H]3[C@H](C(O)=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O
RETENTIONTIME: 
CCS: 183.8102282
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
71	59
142	96
143	1000
213	41
221	216
227	208
239	404
257	31
301	57
344	99
345	463

NAME: Xanthosine
PRECURSORMZ: 283.0684076
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O6
Ontology: Purine nucleosides
INCHIKEY: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O
RETENTIONTIME: 
CCS: 160.642472
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
150	91
151	939
282	144
283	1000

NAME: Xanthosine
PRECURSORMZ: 283.0684076
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O6
Ontology: Purine nucleosides
INCHIKEY: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O
RETENTIONTIME: 
CCS: 160.642472
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
282	99
283	1000

NAME: Maltitol
PRECURSORMZ: 343.1245851
PRECURSORTYPE: [M-H]-
FORMULA: C12H24O11
Ontology: Fatty acyl glycosides of mono- and disaccharides
INCHIKEY: VQHSOMBJVWLPSR-WUJBLJFYSA-N
SMILES: OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
RETENTIONTIME: 
CCS: 180.1812634
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
59	55
71	105
88	46
89	1000
113	94
118	48
119	710
178	50
179	49
343	50

NAME: Homogenentisic acid
PRECURSORMZ: 167.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O4
Ontology: 2(hydroxyphenyl)acetic acids
INCHIKEY: IGMNYECMUMZDDF-UHFFFAOYSA-N
SMILES: OC(=O)CC1=CC(O)=CC=C1O
RETENTIONTIME: 
CCS: 131.2560352
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
123	353
166	109
167	1000

NAME: D-Ala-D-ala
PRECURSORMZ: 159.0775158
PRECURSORTYPE: [M-H]-
FORMULA: C6H12N2O3
Ontology: Dipeptides
INCHIKEY: DEFJQIDDEAULHB-QWWZWVQMSA-N
SMILES: C[C@@H](N)C(=O)N[C@H](C)C(O)=O
RETENTIONTIME: 
CCS: 131.731552
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
158	33
159	1000

NAME: Glucoerucin
PRECURSORMZ: 420.0462183
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO9S3
Ontology: Alkylglucosinolates
INCHIKEY: GKUMMDFLKGFCKH-KALKGZTMSA-N
SMILES: CSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 182.4290747
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
75	130
96	301
97	633
418	54
419	338
420	1000

NAME: Glucoerucin
PRECURSORMZ: 420.0462183
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO9S3
Ontology: Alkylglucosinolates
INCHIKEY: GKUMMDFLKGFCKH-KALKGZTMSA-N
SMILES: CSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 182.4290747
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
74	223
75	655
80	37
95	76
96	795
97	1000
138	37

NAME: 4-Methylsulfinylbutyl glucosinolate
PRECURSORMZ: 436.041133
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: GMMLNKINDDUDCF-RFOBZYEESA-N
SMILES: CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 184.6848416
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
372	30
435	219
436	1000

NAME: Glucoerucin
PRECURSORMZ: 420.0462183
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO9S3
Ontology: Alkylglucosinolates
INCHIKEY: GKUMMDFLKGFCKH-KALKGZTMSA-N
SMILES: CSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 182.4290747
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
419	405
420	1000

NAME: Gibberelin A3
PRECURSORMZ: 345.1343619
PRECURSORTYPE: [M-H]-
FORMULA: C19H22O6
Ontology: C19-gibberellin 6-carboxylic acids
INCHIKEY: IXORZMNAPKEEDV-QTWFBFKQSA-N
SMILES: CC12[C@H]3[C@H](C(O)=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O
RETENTIONTIME: 
CCS: 183.8102282
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
344	145
345	1000

NAME: R-2-hydroxy-3-butenyl glucosinolate
PRECURSORMZ: 388.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: MYHSVHWQEVDFQT-QGHXNALESA-N
SMILES: OC[C@H]1OC(S\C(C[C@@H](O)C=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 176.0890932
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
96	1000

NAME: Glucoerucin
PRECURSORMZ: 420.0462183
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO9S3
Ontology: Alkylglucosinolates
INCHIKEY: GKUMMDFLKGFCKH-KALKGZTMSA-N
SMILES: CSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 182.4290747
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
74	202
75	1000
80	97
95	261
96	846
97	729

NAME: Citramalate
PRECURSORMZ: 147.0298969
PRECURSORTYPE: [M-H]-
FORMULA: C5H8O5
Ontology: Hydroxy fatty acids
INCHIKEY: XFTRTWQBIOMVPK-YFKPBYRVSA-N
SMILES: C[C@](O)(CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 126.5102502
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
146	187
147	1000

NAME: Guanosine 5'-monophosphate
PRECURSORMZ: 362.0507229
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 172.3660334
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
211	37
361	254
362	1000

NAME: Gibberelin A3
PRECURSORMZ: 345.1343619
PRECURSORTYPE: [M-H]-
FORMULA: C19H22O6
Ontology: C19-gibberellin 6-carboxylic acids
INCHIKEY: IXORZMNAPKEEDV-QTWFBFKQSA-N
SMILES: CC12[C@H]3[C@H](C(O)=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O
RETENTIONTIME: 
CCS: 183.8102282
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
83	33
142	59
143	1000
221	112
227	36

NAME: Gibberelin A3
PRECURSORMZ: 345.1343619
PRECURSORTYPE: [M-H]-
FORMULA: C19H22O6
Ontology: C19-gibberellin 6-carboxylic acids
INCHIKEY: IXORZMNAPKEEDV-QTWFBFKQSA-N
SMILES: CC12[C@H]3[C@H](C(O)=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O
RETENTIONTIME: 
CCS: 183.8102282
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
143	63
239	366
344	160
345	1000

NAME: UDP-beta-L-rhamnose
PRECURSORMZ: 549.0528302
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O16P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: DRDCJEIZVLVWNC-YUJZQKNVSA-N
SMILES: C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 205.7687204
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
548	190
549	1000

NAME: Xanthosine
PRECURSORMZ: 283.0684076
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O6
Ontology: Purine nucleosides
INCHIKEY: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O
RETENTIONTIME: 
CCS: 160.642472
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
150	121
151	1000
283	80

NAME: Lactulose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: JCQLYHFGKNRPGE-FCVZTGTOSA-N
SMILES: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 174.5796053
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
161	1000

NAME: Galactitol
PRECURSORMZ: 181.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C6H14O6
Ontology: Sugar alcohols
INCHIKEY: FBPFZTCFMRRESA-GUCUJZIJNA-N
SMILES: OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
RETENTIONTIME: 
CCS: 132.9250301
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
180	46
181	1000

NAME: gamma,gamma-Dimethyallyl pyrophosphate ammonium salt
PRECURSORMZ: 244.9985502
PRECURSORTYPE: [M-H]-
FORMULA: C5H12O7P2
Ontology: Isoprenoid phosphates
INCHIKEY: CBIDRCWHNCKSTO-UHFFFAOYNA-N
SMILES: CC(C)=CCOP(O)(=O)OP(O)(O)=O
RETENTIONTIME: 
CCS: 145.6763635
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
244	130
245	1000

NAME: gamma,gamma-Dimethyallyl pyrophosphate ammonium salt
PRECURSORMZ: 244.9985502
PRECURSORTYPE: [M-H]-
FORMULA: C5H12O7P2
Ontology: Isoprenoid phosphates
INCHIKEY: CBIDRCWHNCKSTO-UHFFFAOYNA-N
SMILES: CC(C)=CCOP(O)(=O)OP(O)(O)=O
RETENTIONTIME: 
CCS: 145.6763635
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	279
79	1000

NAME: CHLOROGENIC ACID
PRECURSORMZ: 353.0878057
PRECURSORTYPE: [M-H]-
FORMULA: C16H18O9
Ontology: Quinic acids and derivatives
INCHIKEY: CWVRJTMFETXNAD-JUHZACGLSA-N
SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 177.8649823
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
190	151
191	1000
353	117

NAME: CHOLIC ACID
PRECURSORMZ: 407.2802979
PRECURSORTYPE: [M-H]-
FORMULA: C24H40O5
Ontology: Trihydroxy bile acids, alcohols and derivatives
INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
RETENTIONTIME: 
CCS: 200.9470873
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
405	105
406	370
407	1000

NAME: cis-Aconitate
PRECURSORMZ: 173.0091614
PRECURSORTYPE: [M-H]-
FORMULA: C6H6O6
Ontology: Tricarboxylic acids and derivatives
INCHIKEY: GTZCVFVGUGFEME-IWQZZHSRSA-N
SMILES: OC(=O)C\C(=C\C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 129.6078048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
84	33
85	36
129	369
173	1000

NAME: cis-Aconitate
PRECURSORMZ: 173.0091614
PRECURSORTYPE: [M-H]-
FORMULA: C6H6O6
Ontology: Tricarboxylic acids and derivatives
INCHIKEY: GTZCVFVGUGFEME-IWQZZHSRSA-N
SMILES: OC(=O)C\C(=C\C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 129.6078048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
84	294
85	1000
129	52

NAME: 4-Nitrophenyl phosphate
PRECURSORMZ: 217.9859974
PRECURSORTYPE: [M-H]-
FORMULA: C6H6NO6P
Ontology: Phenyl phosphates
INCHIKEY: XZKIHKMTEMTJQX-UHFFFAOYSA-N
SMILES: OP(O)(=O)OC1=CC=C(C=C1)N(=O)=O
RETENTIONTIME: 
CCS: 137.9125002
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78	319
79	1000
217	41

NAME: Cytidine-3'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Ribonucleoside 3'-phosphates
INCHIKEY: UOOOPKANIPLQPU-XVFCMESISA-N
SMILES: NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O
RETENTIONTIME: 
CCS: 163.8653628
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
321	77
322	1000

NAME: Cytidine-3'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Ribonucleoside 3'-phosphates
INCHIKEY: UOOOPKANIPLQPU-XVFCMESISA-N
SMILES: NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O
RETENTIONTIME: 
CCS: 163.8653628
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
79	90
210	198
211	1000
321	113
322	975

NAME: Cytidine-5'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: IERHLVCPSMICTF-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 164.5825902
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
79	1000
97	245

NAME: 4-Nitrophenyl phosphate
PRECURSORMZ: 217.9859974
PRECURSORTYPE: [M-H]-
FORMULA: C6H6NO6P
Ontology: Phenyl phosphates
INCHIKEY: XZKIHKMTEMTJQX-UHFFFAOYSA-N
SMILES: OP(O)(=O)OC1=CC=C(C=C1)N(=O)=O
RETENTIONTIME: 
CCS: 137.9125002
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
79	259
217	63
218	1000

NAME: CHLOROGENIC ACID
PRECURSORMZ: 353.0878057
PRECURSORTYPE: [M-H]-
FORMULA: C16H18O9
Ontology: Quinic acids and derivatives
INCHIKEY: CWVRJTMFETXNAD-JUHZACGLSA-N
SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 177.8649823
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
189	34
190	223
191	1000

NAME: Formononetin
PRECURSORMZ: 267.0662824
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O4
Ontology: 4'-O-methylisoflavones
INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
RETENTIONTIME: 
CCS: 164.0950615
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
266	41
267	1000

NAME: Formononetin
PRECURSORMZ: 267.0662824
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O4
Ontology: 4'-O-methylisoflavones
INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
RETENTIONTIME: 
CCS: 164.0950615
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
251	215
252	1000
266	36
267	319

NAME: 2-Isopropylmalic acid
PRECURSORMZ: 175.061197
PRECURSORTYPE: [M-H]-
FORMULA: C7H12O5
Ontology: Hydroxy fatty acids
INCHIKEY: BITYXLXUCSKTJS-ZETCQYMHSA-N
SMILES: CC(C)[C@@](O)(CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 134.540677
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
174	106
175	1000

NAME: Gibberelin A3
PRECURSORMZ: 345.1343619
PRECURSORTYPE: [M-H]-
FORMULA: C19H22O6
Ontology: C19-gibberellin 6-carboxylic acids
INCHIKEY: IXORZMNAPKEEDV-QTWFBFKQSA-N
SMILES: CC12[C@H]3[C@H](C(O)=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O
RETENTIONTIME: 
CCS: 183.8102282
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
142	40
143	1000
222	36
227	42

NAME: Lactic acid
PRECURSORMZ: 89.0244176
PRECURSORTYPE: [M-H]-
FORMULA: C3H6O3
Ontology: Alpha hydroxy acids and derivatives
INCHIKEY: JVTAAEKCZFNVCJ-UWTATZPHSA-N
SMILES: C[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 123.5782694
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
88	333
89	1000

NAME: Cytidine-5'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: IERHLVCPSMICTF-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 164.5825902
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
79	86
321	112
322	1000

NAME: 4-Nitrophenyl phosphate
PRECURSORMZ: 217.9859974
PRECURSORTYPE: [M-H]-
FORMULA: C6H6NO6P
Ontology: Phenyl phosphates
INCHIKEY: XZKIHKMTEMTJQX-UHFFFAOYSA-N
SMILES: OP(O)(=O)OC1=CC=C(C=C1)N(=O)=O
RETENTIONTIME: 
CCS: 137.9125002
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	348
79	1000

NAME: 4-Nitrophenyl phosphate
PRECURSORMZ: 217.9859974
PRECURSORTYPE: [M-H]-
FORMULA: C6H6NO6P
Ontology: Phenyl phosphates
INCHIKEY: XZKIHKMTEMTJQX-UHFFFAOYSA-N
SMILES: OP(O)(=O)OC1=CC=C(C=C1)N(=O)=O
RETENTIONTIME: 
CCS: 137.9125002
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	440
79	1000

NAME: D-(-)-Quinic acid
PRECURSORMZ: 191.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C7H12O6
Ontology: Quinic acids and derivatives
INCHIKEY: AAWZDTNXLSGCEK-LNVDRNJUSA-N
SMILES: O[C@@H]1CC(O)(C[C@@H](O)C1O)C(O)=O
RETENTIONTIME: 
CCS: 136.0426542
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
85	40
190	185
191	1000

NAME: Melibiose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: DLRVVLDZNNYCBX-ABXHMFFYSA-N
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 175.0019393
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
89	239
119	82
161	86
179	1000
221	188

NAME: Coenzyme A
PRECURSORMZ: 766.1079338
PRECURSORTYPE: [M-H]-
FORMULA: C21H36N7O16P3S
Ontology: Coenzyme A and derivatives
INCHIKEY: RGJOEKWQDUBAIZ-DRCCLKDXSA-N
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCS
RETENTIONTIME: 
CCS: 243.7045758
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
159	49
408	65
418	66
419	129
426	85
685	87
686	115
687	134
764	110
765	838
766	1000

NAME: Cytidine-5'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: IERHLVCPSMICTF-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 164.5825902
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78	149
79	1000
96	110
97	572
139	52

NAME: 2'-Deoxyguanosine-5'-diphosphate
PRECURSORMZ: 426.0221392
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N5O10P2
Ontology: Purine 2'-deoxyribonucleoside diphosphates
INCHIKEY: CIKGWCTVFSRMJU-KVQBGUIXSA-N
SMILES: NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1
RETENTIONTIME: 
CCS: 180.3847188
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
425	175
426	1000

NAME: CITRACONIC ACID
PRECURSORMZ: 129.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C5H6O4
Ontology: Methyl-branched fatty acids
INCHIKEY: HNEGQIOMVPPMNR-IHWYPQMZSA-N
SMILES: C\C(=C\C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 123.7364894
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
85	392
128	96
129	1000

NAME: CITRACONIC ACID
PRECURSORMZ: 129.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C5H6O4
Ontology: Methyl-branched fatty acids
INCHIKEY: HNEGQIOMVPPMNR-IHWYPQMZSA-N
SMILES: C\C(=C\C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 123.7364894
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
41	65
84	133
85	1000
129	43

NAME: Coenzyme A
PRECURSORMZ: 766.1079338
PRECURSORTYPE: [M-H]-
FORMULA: C21H36N7O16P3S
Ontology: Coenzyme A and derivatives
INCHIKEY: RGJOEKWQDUBAIZ-DRCCLKDXSA-N
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCS
RETENTIONTIME: 
CCS: 243.7045758
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
765	415
766	1000

NAME: Guanosine 5'-monophosphate
PRECURSORMZ: 362.0507229
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 172.3660334
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
78	387
79	1000
96	51
97	66
133	50
150	62
211	75

NAME: Uridine-5'-diphosphogalactose disodium salt
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-WBRQRZOHSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
323	88
563	46
564	591
565	1000

NAME: Guanosine 5'-monophosphate
PRECURSORMZ: 362.0507229
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 172.3660334
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
79	133
211	58
361	298
362	1000

NAME: Guanosine 5'-monophosphate
PRECURSORMZ: 362.0507229
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 172.3660334
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78	293
79	1000
97	150
150	85
211	57

NAME: Formononetin
PRECURSORMZ: 267.0662824
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O4
Ontology: 4'-O-methylisoflavones
INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
RETENTIONTIME: 
CCS: 164.0950615
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
223	96
224	96
250	61
251	477
252	1000

NAME: Cytidine-5'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: IERHLVCPSMICTF-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 164.5825902
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
321	270
322	1000

NAME: Cytidine-5'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: IERHLVCPSMICTF-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 164.5825902
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	189
79	1000

NAME: Uridine-5'-diphosphogalactose disodium salt
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-WBRQRZOHSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
79	77
322	488
323	1000
324	104
384	82
385	125
403	56
563	55
564	168
565	263

NAME: Formononetin
PRECURSORMZ: 267.0662824
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O4
Ontology: 4'-O-methylisoflavones
INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
RETENTIONTIME: 
CCS: 164.0950615
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
252	107
266	196
267	1000

NAME: 2-Mercaptoethanesulfonic acid
PRECURSORMZ: 140.9685599
PRECURSORTYPE: [M-H]-
FORMULA: C2H6O3S2
Ontology: Organosulfonic acids
INCHIKEY: ZNEWHQLOPFWXOF-UHFFFAOYSA-N
SMILES: OS(=O)(=O)CCS
RETENTIONTIME: 
CCS: 132.8537933
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
81	36
140	160
141	1000

NAME: Ketovaline
PRECURSORMZ: 115.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C5H8O3
Ontology: Short-chain keto acids and derivatives
INCHIKEY: QHKABHOOEWYVLI-UHFFFAOYSA-N
SMILES: CC(C)C(=O)C(O)=O
RETENTIONTIME: 
CCS: 124.4203758
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
114	37
115	1000

NAME: Uridine-5'-diphosphogalactose disodium salt
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-WBRQRZOHSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
564	170
565	1000

NAME: Cytidine-5'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: IERHLVCPSMICTF-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 164.5825902
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
78	593
79	1000
96	196
97	497
139	62
321	231
322	176

NAME: Uridine 5'-diphospho-D-glucose
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
564	183
565	1000

NAME: 2'-Deoxyguanosine-5'-diphosphate
PRECURSORMZ: 426.0221392
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N5O10P2
Ontology: Purine 2'-deoxyribonucleoside diphosphates
INCHIKEY: CIKGWCTVFSRMJU-KVQBGUIXSA-N
SMILES: NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1
RETENTIONTIME: 
CCS: 180.3847188
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
425	195
426	1000

NAME: Uridine 5'-diphospho-D-glucose
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
241	45
322	150
323	476
563	32
564	324
565	1000

NAME: 2-Mercaptoethanesulfonic acid
PRECURSORMZ: 140.9685599
PRECURSORTYPE: [M-H]-
FORMULA: C2H6O3S2
Ontology: Organosulfonic acids
INCHIKEY: ZNEWHQLOPFWXOF-UHFFFAOYSA-N
SMILES: OS(=O)(=O)CCS
RETENTIONTIME: 
CCS: 132.8537933
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
80	419
81	1000

NAME: D-(-)-Tagatose
PRECURSORMZ: 179.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C6H12O6
Ontology: Monosaccharides
INCHIKEY: LKDRXBCSQODPBY-OEXCPVAWSA-N
SMILES: OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 131.7239455
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
59	50
71	54
88	76
89	1000
179	471

NAME: Guanosine 5'-monophosphate
PRECURSORMZ: 362.0507229
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 172.3660334
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
361	312
362	1000

NAME: SUBERIC ACID
PRECURSORMZ: 173.0819324
PRECURSORTYPE: [M-H]-
FORMULA: C8H14O4
Ontology: Medium-chain fatty acids
INCHIKEY: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: OC(=O)CCCCCCC(O)=O
RETENTIONTIME: 
CCS: 139.1487819
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
110	46
111	833
155	38
172	194
173	1000

NAME: Resveratrol
PRECURSORMZ: 227.0713677
PRECURSORTYPE: [M-H]-
FORMULA: C14H12O3
Ontology: Stilbenes
INCHIKEY: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES: OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
RETENTIONTIME: 
CCS: 151.7606782
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
41	59
143	263
184	114
185	74
226	203
227	1000

NAME: Hesperetin
PRECURSORMZ: 301.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C16H14O6
Ontology: 4'-O-methylated flavonoids
INCHIKEY: AIONOLUJZLIMTK-AWEZNQCLSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 171.1305627
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
300	158
301	1000

NAME: Guanosine 5'-monophosphate
PRECURSORMZ: 362.0507229
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 172.3660334
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
78	49
79	1000
97	97
150	38
210	102
211	286
361	250
362	523

NAME: Uridine-5'-diphosphogalactose disodium salt
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-WBRQRZOHSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
322	124
323	1000
324	78
403	71
563	42
564	632
565	846

NAME: m-Hydroxycinnamic acid
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Hydroxycinnamic acids
INCHIKEY: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: OC(=O)\C=C\C1=CC(O)=CC=C1
RETENTIONTIME: 
CCS: 131.5707336
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
119	67
162	76
163	1000

NAME: Resveratrol
PRECURSORMZ: 227.0713677
PRECURSORTYPE: [M-H]-
FORMULA: C14H12O3
Ontology: Stilbenes
INCHIKEY: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES: OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
RETENTIONTIME: 
CCS: 151.7606782
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
226	340
227	1000

NAME: Mannose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
96	91
97	1000
169	41
199	42
258	233
259	581

NAME: Itaconate
PRECURSORMZ: 129.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C5H6O4
Ontology: Branched fatty acids
INCHIKEY: LVHBHZANLOWSRM-UHFFFAOYSA-N
SMILES: OC(=O)CC(=C)C(O)=O
RETENTIONTIME: 
CCS: 123.4918002
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
84	85
85	915
128	148
129	1000

NAME: Mannose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
258	186
259	1000

NAME: Sorbitol 6-phosphate
PRECURSORMZ: 261.0380926
PRECURSORTYPE: [M-H]-
FORMULA: C6H15O9P
Ontology: Monosaccharide phosphates
INCHIKEY: GACTWZZMVMUKNG-SLPGGIOYSA-N
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 148.5374782
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
79	106
97	318
260	427
261	1000

NAME: Coenzyme A
PRECURSORMZ: 766.1079338
PRECURSORTYPE: [M-H]-
FORMULA: C21H36N7O16P3S
Ontology: Coenzyme A and derivatives
INCHIKEY: RGJOEKWQDUBAIZ-DRCCLKDXSA-N
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCS
RETENTIONTIME: 
CCS: 243.7045758
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
765	900
766	1000

NAME: Resveratrol
PRECURSORMZ: 227.0713677
PRECURSORTYPE: [M-H]-
FORMULA: C14H12O3
Ontology: Stilbenes
INCHIKEY: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES: OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1
RETENTIONTIME: 
CCS: 151.7606782
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
226	68
227	1000

NAME: 2-Mercaptoethanesulfonic acid
PRECURSORMZ: 140.9685599
PRECURSORTYPE: [M-H]-
FORMULA: C2H6O3S2
Ontology: Organosulfonic acids
INCHIKEY: ZNEWHQLOPFWXOF-UHFFFAOYSA-N
SMILES: OS(=O)(=O)CCS
RETENTIONTIME: 
CCS: 132.8537933
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
80	420
81	1000
140	44
141	236

NAME: Sorbitol 6-phosphate
PRECURSORMZ: 261.0380926
PRECURSORTYPE: [M-H]-
FORMULA: C6H15O9P
Ontology: Monosaccharide phosphates
INCHIKEY: GACTWZZMVMUKNG-SLPGGIOYSA-N
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 148.5374782
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
79	1000
95	113
96	640
97	661
262	89

NAME: Coenzyme A
PRECURSORMZ: 766.1079338
PRECURSORTYPE: [M-H]-
FORMULA: C21H36N7O16P3S
Ontology: Coenzyme A and derivatives
INCHIKEY: RGJOEKWQDUBAIZ-DRCCLKDXSA-N
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCS
RETENTIONTIME: 
CCS: 243.7045758
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
765	510
766	876

NAME: Citramalic acid
PRECURSORMZ: 147.0298969
PRECURSORTYPE: [M-H]-
FORMULA: C5H8O5
Ontology: Hydroxy fatty acids
INCHIKEY: XFTRTWQBIOMVPK-RXMQYKEDSA-N
SMILES: C[C@@](O)(CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 126.5102502
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
146	210
147	1000

NAME: Hesperetin
PRECURSORMZ: 301.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C16H14O6
Ontology: 4'-O-methylated flavonoids
INCHIKEY: AIONOLUJZLIMTK-AWEZNQCLSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 171.1305627
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
286	77
300	424
301	1000

NAME: Glycerol-2-phosphate
PRECURSORMZ: 171.0063985
PRECURSORTYPE: [M-H]-
FORMULA: C3H9O6P
Ontology: Glycerophosphates
INCHIKEY: DHCLVCXQIBBOPH-UHFFFAOYSA-N
SMILES: OCC(CO)OP(O)(O)=O
RETENTIONTIME: 
CCS: 128.9638818
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
79	56
171	1000

NAME: D-(+)-Melezitose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: QWIZNVHXZXRPDR-WSCXOGSTSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.2594522
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
502	190
503	1000

NAME: D-(+)-Melezitose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: QWIZNVHXZXRPDR-WSCXOGSTSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.2594522
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
179	48
323	50
502	366
503	1000

NAME: Mannose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78	57
79	129
90	61
96	278
97	1000

NAME: SUBERIC ACID
PRECURSORMZ: 173.0819324
PRECURSORTYPE: [M-H]-
FORMULA: C8H14O4
Ontology: Medium-chain fatty acids
INCHIKEY: TYFQFVWCELRYAO-UHFFFAOYSA-N
SMILES: OC(=O)CCCCCCC(O)=O
RETENTIONTIME: 
CCS: 139.1487819
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
172	120
173	1000

NAME: Uridine 5'-diphospho-D-glucose
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
323	152
564	527
565	1000

NAME: Uridine 5'-diphospho-D-glucose
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
211	34
241	68
322	397
323	1000
324	69
385	50
564	92
565	231

NAME: Sorbitol 6-phosphate
PRECURSORMZ: 261.0380926
PRECURSORTYPE: [M-H]-
FORMULA: C6H15O9P
Ontology: Monosaccharide phosphates
INCHIKEY: GACTWZZMVMUKNG-SLPGGIOYSA-N
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 148.5374782
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78	44
79	604
96	331
97	1000
261	126

NAME: 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphate
PRECURSORMZ: 381.204764
PRECURSORTYPE: [M-H]-
FORMULA: C17H35O7P
Ontology: 1-acylglycerol-3-phosphates
INCHIKEY: FAZBDRGXCKPVJU-MRXNPFEDSA-N
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 215.4053837
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	40
79	113
152	105
153	1000

NAME: L-(+)-Tartrate
PRECURSORMZ: 149.0091614
PRECURSORTYPE: [M-H]-
FORMULA: C4H6O6
Ontology: Sugar acids and derivatives
INCHIKEY: FEWJPZIEWOKRBE-JCYAYHJZSA-N
SMILES: O[C@H]([C@@H](O)C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 122.508185
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
148	117
149	1000

NAME: m-Hydroxycinnamic acid
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Hydroxycinnamic acids
INCHIKEY: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: OC(=O)\C=C\C1=CC(O)=CC=C1
RETENTIONTIME: 
CCS: 131.5707336
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
118	99
119	1000
162	39
163	232

NAME: Orotic acid
PRECURSORMZ: 155.0098301
PRECURSORTYPE: [M-H]-
FORMULA: C5H4N2O4
Ontology: Pyrimidinecarboxylic acids
INCHIKEY: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC(O)=NC(O)=N1
RETENTIONTIME: 
CCS: 124.7764202
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
110	328
111	1000
155	32

NAME: m-Hydroxycinnamic acid
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Hydroxycinnamic acids
INCHIKEY: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: OC(=O)\C=C\C1=CC(O)=CC=C1
RETENTIONTIME: 
CCS: 131.5707336
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
118	276
119	1000

NAME: Mannose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
79	435
96	629
97	1000

NAME: N-ACETYLGLYCINE
PRECURSORMZ: 116.0353166
PRECURSORTYPE: [M-H]-
FORMULA: C4H7NO3
Ontology: N-acyl-alpha amino acids
INCHIKEY: OKJIRPAQVSHGFK-UHFFFAOYSA-N
SMILES: CC(O)=NCC(O)=O
RETENTIONTIME: 
CCS: 120.1771969
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
73	43
74	190
115	55
116	1000

NAME: L-Threonic acid hemicalcium salt
PRECURSORMZ: 135.0298969
PRECURSORTYPE: [M-H]-
FORMULA: C4H8O5
Ontology: Sugar acids and derivatives
INCHIKEY: JPIJQSOTBSSVTP-STHAYSLISA-N
SMILES: OC[C@H](O)[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 122.4326958
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
134	87
135	1000

NAME: 1,2-Dilauroyl-sn-glycero-3-phosphate
PRECURSORMZ: 535.3405292
PRECURSORTYPE: [M-H]-
FORMULA: C27H53O8P
Ontology: 1,2-diacylglycerol-3-phosphates
INCHIKEY: OKLASJZQBDJAPH-RUZDIDTESA-N
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCC
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
79	31
153	125
199	1000
200	53
334	56
335	457
336	101
353	146
534	44
535	237

NAME: 1,2-Dilauroyl-sn-glycero-3-phosphate
PRECURSORMZ: 535.3405292
PRECURSORTYPE: [M-H]-
FORMULA: C27H53O8P
Ontology: 1,2-diacylglycerol-3-phosphates
INCHIKEY: OKLASJZQBDJAPH-RUZDIDTESA-N
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCC
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
79	58
152	36
153	272
198	103
199	1000
200	66

NAME: 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphate
PRECURSORMZ: 381.204764
PRECURSORTYPE: [M-H]-
FORMULA: C17H35O7P
Ontology: 1-acylglycerol-3-phosphates
INCHIKEY: FAZBDRGXCKPVJU-MRXNPFEDSA-N
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 215.4053837
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
78	258
79	979
97	37
150	44
151	78
152	375
153	1000

NAME: 1,2-Dilauroyl-sn-glycero-3-phosphate
PRECURSORMZ: 535.3405292
PRECURSORTYPE: [M-H]-
FORMULA: C27H53O8P
Ontology: 1,2-diacylglycerol-3-phosphates
INCHIKEY: OKLASJZQBDJAPH-RUZDIDTESA-N
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCC
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
335	84
534	106
535	1000

NAME: 1,2-Dilauroyl-sn-glycero-3-phosphate
PRECURSORMZ: 535.3405292
PRECURSORTYPE: [M-H]-
FORMULA: C27H53O8P
Ontology: 1,2-diacylglycerol-3-phosphates
INCHIKEY: OKLASJZQBDJAPH-RUZDIDTESA-N
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCC
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
79	103
152	43
153	180
198	228
199	1000
200	144

NAME: 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphate
PRECURSORMZ: 381.204764
PRECURSORTYPE: [M-H]-
FORMULA: C17H35O7P
Ontology: 1-acylglycerol-3-phosphates
INCHIKEY: FAZBDRGXCKPVJU-MRXNPFEDSA-N
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 215.4053837
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
380	47
381	1000

NAME: 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphate
PRECURSORMZ: 381.204764
PRECURSORTYPE: [M-H]-
FORMULA: C17H35O7P
Ontology: 1-acylglycerol-3-phosphates
INCHIKEY: FAZBDRGXCKPVJU-MRXNPFEDSA-N
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 215.4053837
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
152	159
153	1000
381	39

NAME: 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphoethanolamine
PRECURSORMZ: 424.2469631
PRECURSORTYPE: [M-H]-
FORMULA: C19H40NO7P
Ontology: 1-acyl-sn-glycero-3-phosphoethanolamines
INCHIKEY: RPXHXZNGZBHSMJ-GOSISDBHSA-N
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN
RETENTIONTIME: 
CCS: 226.8270006
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
227	512
228	32
423	198
424	1000

NAME: 1,2-Dilauroyl-sn-glycero-3-phosphate
PRECURSORMZ: 535.3405292
PRECURSORTYPE: [M-H]-
FORMULA: C27H53O8P
Ontology: 1,2-diacylglycerol-3-phosphates
INCHIKEY: OKLASJZQBDJAPH-RUZDIDTESA-N
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCC
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
79	60
152	54
153	274
199	1000
200	59
335	44
353	38

NAME: 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphate
PRECURSORMZ: 381.204764
PRECURSORTYPE: [M-H]-
FORMULA: C17H35O7P
Ontology: 1-acylglycerol-3-phosphates
INCHIKEY: FAZBDRGXCKPVJU-MRXNPFEDSA-N
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 215.4053837
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
152	242
153	832
380	171
381	1000

NAME: 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphate
PRECURSORMZ: 381.204764
PRECURSORTYPE: [M-H]-
FORMULA: C17H35O7P
Ontology: 1-acylglycerol-3-phosphates
INCHIKEY: FAZBDRGXCKPVJU-MRXNPFEDSA-N
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 215.4053837
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78	41
79	670
151	42
152	430
153	1000

NAME: Sorbitol 6-phosphate
PRECURSORMZ: 261.0380926
PRECURSORTYPE: [M-H]-
FORMULA: C6H15O9P
Ontology: Monosaccharide phosphates
INCHIKEY: GACTWZZMVMUKNG-SLPGGIOYSA-N
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 148.5374782
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
260	199
261	1000

NAME: Hesperetin
PRECURSORMZ: 301.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C16H14O6
Ontology: 4'-O-methylated flavonoids
INCHIKEY: AIONOLUJZLIMTK-AWEZNQCLSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 171.1305627
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
149	38
150	46
151	218
164	772
285	297
286	793
300	297
301	1000

NAME: Thymidine-3',5'-cyclic monophosphate  sodium salt
PRECURSORMZ: 303.0387613
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N2O7P
Ontology: Pyrimidones
INCHIKEY: QSJFDOVQWZVUQG-UHFFFAOYNA-N
SMILES: CC1=CN(C2CC3OP(O)(=O)OCC3O2)C(=O)NC1=O
RETENTIONTIME: 
CCS: 176.5690493
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
125	133
177	42
302	249
303	1000

NAME: Thymidine-3',5'-cyclic monophosphate  sodium salt
PRECURSORMZ: 303.0387613
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N2O7P
Ontology: Pyrimidones
INCHIKEY: QSJFDOVQWZVUQG-UHFFFAOYNA-N
SMILES: CC1=CN(C2CC3OP(O)(=O)OCC3O2)C(=O)NC1=O
RETENTIONTIME: 
CCS: 176.5690493
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
42	124
78	73
79	1000
124	86
125	483
134	33
303	31

NAME: Kaempferol-7-neohesperidoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 239.0670965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
592	108
593	1000

NAME: Kaempferol-7-neohesperidoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 239.0670965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
151	43
283	176
284	471
285	1000
286	146

NAME: Acacetin-7-O-rutinoside
PRECURSORMZ: 591.1719292
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: YFVGIJBUXMQFOF-PJOVQGMDSA-N
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 243.9612323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
282	230
283	1000

NAME: Acacetin-7-O-rutinoside
PRECURSORMZ: 591.1719292
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: YFVGIJBUXMQFOF-PJOVQGMDSA-N
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 243.9612323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
282	141
283	1000

NAME: Acacetin-7-O-rutinoside
PRECURSORMZ: 591.1719292
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: YFVGIJBUXMQFOF-PJOVQGMDSA-N
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 243.9612323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
283	116
591	1000

NAME: Datiscin
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: BJJCTXDEJUWVIC-UHFFFAOYNA-N
SMILES: CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=CC=C3O)C(O)C(O)C2O)C(O)C(O)C1O
RETENTIONTIME: 
CCS: 265.0770965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
285	57
592	244
593	1000

NAME: Isookanin-7-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: DGGOLFCPSUVVHX-RTHJTPBESA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)C[C@H](O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 224.8080512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
134	140
135	1000
151	672
269	106
286	108
287	236
449	239

NAME: Luteolin-3', 7-di-O-glucoside
PRECURSORMZ: 609.1461084
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O16
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: BISZYPSIZGKOFA-IPOZFMEPSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 258.970302
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
283	72
284	507
285	1000
286	105
445	41
446	396
447	442
448	188

NAME: Luteolin-3', 7-di-O-glucoside
PRECURSORMZ: 609.1461084
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O16
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: BISZYPSIZGKOFA-IPOZFMEPSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 258.970302
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
608	134
609	1000

NAME: 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphoethanolamine
PRECURSORMZ: 424.2469631
PRECURSORTYPE: [M-H]-
FORMULA: C19H40NO7P
Ontology: 1-acyl-sn-glycero-3-phosphoethanolamines
INCHIKEY: RPXHXZNGZBHSMJ-GOSISDBHSA-N
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN
RETENTIONTIME: 
CCS: 226.8270006
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
226	136
227	1000
228	85

NAME: Isookanin-7-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: DGGOLFCPSUVVHX-RTHJTPBESA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)C[C@H](O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 224.8080512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
135	210
151	289
286	116
287	734
447	57
448	305
449	1000

NAME: Acacetin-7-O-neohesperidoside
PRECURSORMZ: 591.1719292
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: MLWDGPFGTFOLRJ-CUVHLRMHSA-N
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 252.4212323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
590	72
591	1000

NAME: Datiscin
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: BJJCTXDEJUWVIC-UHFFFAOYNA-N
SMILES: CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=CC=C3O)C(O)C(O)C2O)C(O)C(O)C1O
RETENTIONTIME: 
CCS: 265.0770965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
283	32
284	386
285	1000
286	78
591	42
592	145
593	311

NAME: Acacetin-7-O-neohesperidoside
PRECURSORMZ: 591.1719292
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: MLWDGPFGTFOLRJ-CUVHLRMHSA-N
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 252.4212323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
268	417
282	356
283	1000
284	150

NAME: Acacetin-7-O-neohesperidoside
PRECURSORMZ: 591.1719292
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: MLWDGPFGTFOLRJ-CUVHLRMHSA-N
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 252.4212323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
283	513
284	50
590	277
591	1000

NAME: Hesperidin
PRECURSORMZ: 609.1824939
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: QUQPHWDTPGMPEX-QJBIFVCTSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 228.0515203
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
300	323
301	1000
302	58
608	34

NAME: Luteolin-3', 7-di-O-glucoside
PRECURSORMZ: 609.1461084
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O16
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: BISZYPSIZGKOFA-IPOZFMEPSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 258.970302
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
283	38
284	197
285	1000
445	43
446	475
447	699
448	158
609	51

NAME: Kaempferol-7-neohesperidoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 239.0670965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
283	75
284	610
285	1000
286	69
594	33

NAME: Kaempferol-7-neohesperidoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 239.0670965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
285	41
592	323
593	1000

NAME: Kaempferol-7-neohesperidoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 239.0670965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
284	148
285	505
286	53
592	338
593	1000

NAME: Acacetin
PRECURSORMZ: 283.061197
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O5
Ontology: 4'-O-methylated flavonoids
INCHIKEY: DANYIYRPLHHOCZ-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 166.0181531
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
282	89
283	1000

NAME: Acacetin-7-O-rutinoside
PRECURSORMZ: 591.1719292
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: YFVGIJBUXMQFOF-PJOVQGMDSA-N
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 243.9612323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
283	1000

NAME: Isookanin-7-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: DGGOLFCPSUVVHX-RTHJTPBESA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)C[C@H](O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 224.8080512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
287	150
448	606
449	1000

NAME: Luteolin-3', 7-di-O-glucoside
PRECURSORMZ: 609.1461084
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O16
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: BISZYPSIZGKOFA-IPOZFMEPSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 258.970302
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
285	180
446	320
447	1000
448	168
449	54
608	57
609	191

NAME: Isookanin-7-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: DGGOLFCPSUVVHX-RTHJTPBESA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)C[C@H](O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 224.8080512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
134	157
135	1000
150	140
151	570
286	49

NAME: Hesperidin
PRECURSORMZ: 609.1824939
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: QUQPHWDTPGMPEX-QJBIFVCTSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 228.0515203
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
301	250
608	741
609	1000

NAME: Datiscin
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: BJJCTXDEJUWVIC-UHFFFAOYNA-N
SMILES: CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=CC=C3O)C(O)C(O)C2O)C(O)C(O)C1O
RETENTIONTIME: 
CCS: 265.0770965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
284	111
285	564
286	57
592	585
593	1000

NAME: Uridine-5'-diphosphogalactose disodium salt
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-WBRQRZOHSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
564	299
565	1000

NAME: Uridine-5'-diphosphogalactose disodium salt
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-WBRQRZOHSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
79	120
97	82
211	49
241	38
321	40
322	416
323	1000
324	38
385	78
566	41

NAME: Uridine-5'-diphosphogalactose disodium salt
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-WBRQRZOHSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
322	128
323	911
324	58
562	33
563	151
564	482
565	1000

NAME: Neohesperidin dihydrochalcone
PRECURSORMZ: 611.198144
PRECURSORTYPE: [M-H]-
FORMULA: C28H36O15
Ontology: Flavonoid O-glycosides
INCHIKEY: ITVGXXMINPYUHD-CUVHLRMHSA-N
SMILES: COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O)C=C1
RETENTIONTIME: 
CCS: 249.4769987
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
302	93
303	520
608	48
609	114
610	493
611	1000

NAME: Uridine-5'-diphospho-N-acetylgalactosamine disodium salt
PRECURSORMZ: 606.0742939
PRECURSORTYPE: [M-H]-
FORMULA: C17H27N3O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: LFTYTUAZOPRMMI-FTFHWYEPSA-N
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 217.3981422
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
605	253
606	1000

NAME: Acacetin-7-O-rutinoside
PRECURSORMZ: 591.1719292
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: YFVGIJBUXMQFOF-PJOVQGMDSA-N
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 243.9612323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
282	82
283	1000
284	119

NAME: Uridine-5'-diphospho-N-acetylgalactosamine disodium salt
PRECURSORMZ: 606.0742939
PRECURSORTYPE: [M-H]-
FORMULA: C17H27N3O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: LFTYTUAZOPRMMI-FTFHWYEPSA-N
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 217.3981422
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
605	422
606	1000

NAME: Luteolin-8-C-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: PLAPMLGJVGLZOV-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 204.7545221
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
299	36
326	507
327	1000
356	98
357	248
447	44

NAME: Luteolin-8-C-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: PLAPMLGJVGLZOV-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 204.7545221
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
326	279
327	1000
328	93
356	36
357	336
446	70
447	243

NAME: Luteolin-3', 7-di-O-glucoside
PRECURSORMZ: 609.1461084
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O16
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: BISZYPSIZGKOFA-IPOZFMEPSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 258.970302
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
446	236
447	1000
448	190
607	41
608	343
609	921

NAME: Luteolin-3', 7-di-O-glucoside
PRECURSORMZ: 609.1461084
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O16
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: BISZYPSIZGKOFA-IPOZFMEPSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 258.970302
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
447	303
608	535
609	1000

NAME: Phlorizin
PRECURSORMZ: 435.1296705
PRECURSORTYPE: [M-H]-
FORMULA: C21H24O10
Ontology: Flavonoid O-glycosides
INCHIKEY: IOUVKUPGCMBWBT-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 198.0332588
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
122	59
125	145
166	49
167	1000
271	42
272	137
273	682

NAME: Phlorizin
PRECURSORMZ: 435.1296705
PRECURSORTYPE: [M-H]-
FORMULA: C21H24O10
Ontology: Flavonoid O-glycosides
INCHIKEY: IOUVKUPGCMBWBT-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 198.0332588
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
167	543
272	281
273	1000
274	67

NAME: Phlorizin
PRECURSORMZ: 435.1296705
PRECURSORTYPE: [M-H]-
FORMULA: C21H24O10
Ontology: Flavonoid O-glycosides
INCHIKEY: IOUVKUPGCMBWBT-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 198.0332588
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
167	108
272	278
273	1000
274	77

NAME: Isosakuranetin-7-O-neohesperidoside
PRECURSORMZ: 593.1875793
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: NLAWPKPYBMEWIR-SKYQDXIQSA-N
SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 225.5744612
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
284	169
285	1000
286	110
591	32
592	469
593	602

NAME: Luteolin-4'-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid O-glycosides
INCHIKEY: UHNXUSWGOJMEFO-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 230.1683295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
284	559
285	1000
286	124

NAME: Luteolin-4'-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid O-glycosides
INCHIKEY: UHNXUSWGOJMEFO-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 230.1683295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
446	50
447	1000

NAME: Isookanin-7-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: DGGOLFCPSUVVHX-RTHJTPBESA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)C[C@H](O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 224.8080512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
448	143
449	1000

NAME: Acacetin-7-O-neohesperidoside
PRECURSORMZ: 591.1719292
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: MLWDGPFGTFOLRJ-CUVHLRMHSA-N
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 252.4212323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
282	103
283	1000
284	64

NAME: Acacetin-7-O-neohesperidoside
PRECURSORMZ: 591.1719292
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: MLWDGPFGTFOLRJ-CUVHLRMHSA-N
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 252.4212323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
268	44
282	302
283	1000
284	94

NAME: Maritimetin-6-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Aurone O-glycosides
INCHIKEY: SYRURBPRFQUYQS-RHEJLWEFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)\C(O3)=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 216.6868295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
284	168
285	948
446	429
447	1000

NAME: Okanin-4'-O-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid O-glycosides
INCHIKEY: XGEYXJDOVMEJNG-HTFDPZBKSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C(O)=C(C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 228.0730512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
135	202
151	445
286	189
287	642
431	33
448	374
449	1000

NAME: Acacetin-7-O-neohesperidoside
PRECURSORMZ: 591.1719292
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: MLWDGPFGTFOLRJ-CUVHLRMHSA-N
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 252.4212323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
282	247
283	1000
284	131
591	32

NAME: Eriodictyol-7-O-neohesperidoside
PRECURSORMZ: 595.1668438
PRECURSORTYPE: [M-H]-
FORMULA: C27H32O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: OBKKEZLIABHSGY-DOYQYKRZSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 224.9909951
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
594	216
595	1000

NAME: Hesperidin
PRECURSORMZ: 609.1824939
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: QUQPHWDTPGMPEX-QJBIFVCTSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 228.0515203
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
608	314
609	984

NAME: Hesperidin
PRECURSORMZ: 609.1824939
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: QUQPHWDTPGMPEX-QJBIFVCTSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 228.0515203
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
300	192
301	1000
302	46

NAME: Hesperidin
PRECURSORMZ: 609.1824939
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: QUQPHWDTPGMPEX-QJBIFVCTSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 228.0515203
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
300	180
301	1000
302	110

NAME: Hesperetin-7-O-neohesperidoside
PRECURSORMZ: 609.1824939
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ARGKVCXINMKCAZ-UZRWAPQLSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 228.3650395
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
300	84
301	1000
302	50
607	57
608	443
609	892

NAME: Kaempferol-7-neohesperidoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 239.0670965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
283	54
284	257
285	1000
286	68
592	137
593	219

NAME: Hesperetin-7-O-neohesperidoside
PRECURSORMZ: 609.1824939
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ARGKVCXINMKCAZ-UZRWAPQLSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 228.3650395
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
301	113
607	36
608	294
609	705

NAME: Hesperetin-7-O-neohesperidoside
PRECURSORMZ: 609.1824939
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ARGKVCXINMKCAZ-UZRWAPQLSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 228.3650395
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
286	60
300	411
301	1000
302	209
608	150
609	505

NAME: Neohesperidin dihydrochalcone
PRECURSORMZ: 611.198144
PRECURSORTYPE: [M-H]-
FORMULA: C28H36O15
Ontology: Flavonoid O-glycosides
INCHIKEY: ITVGXXMINPYUHD-CUVHLRMHSA-N
SMILES: COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O)C=C1
RETENTIONTIME: 
CCS: 249.4769987
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
610	296
611	1000

NAME: Isookanin-7-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: DGGOLFCPSUVVHX-RTHJTPBESA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)C[C@H](O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 224.8080512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
134	104
135	1000
150	120
151	313

NAME: Luteolin-8-C-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: PLAPMLGJVGLZOV-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 204.7545221
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
446	256
447	1000

NAME: Phlorizin
PRECURSORMZ: 435.1296705
PRECURSORTYPE: [M-H]-
FORMULA: C21H24O10
Ontology: Flavonoid O-glycosides
INCHIKEY: IOUVKUPGCMBWBT-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 198.0332588
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
273	120
434	105
435	1000

NAME: Hesperidin
PRECURSORMZ: 609.1824939
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: QUQPHWDTPGMPEX-QJBIFVCTSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 228.0515203
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
300	183
301	1000
609	619

NAME: Eriodictyol-7-O-neohesperidoside
PRECURSORMZ: 595.1668438
PRECURSORTYPE: [M-H]-
FORMULA: C27H32O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: OBKKEZLIABHSGY-DOYQYKRZSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 224.9909951
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
594	231
595	1000

NAME: Neohesperidin dihydrochalcone
PRECURSORMZ: 611.198144
PRECURSORTYPE: [M-H]-
FORMULA: C28H36O15
Ontology: Flavonoid O-glycosides
INCHIKEY: ITVGXXMINPYUHD-CUVHLRMHSA-N
SMILES: COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O)C=C1
RETENTIONTIME: 
CCS: 249.4769987
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
303	59
609	49
610	337
611	1000

NAME: Eriodictyol-7-O-neohesperidoside
PRECURSORMZ: 595.1668438
PRECURSORTYPE: [M-H]-
FORMULA: C27H32O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: OBKKEZLIABHSGY-DOYQYKRZSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 224.9909951
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
135	88
151	166
458	87
459	286
460	61
592	31
593	90
594	588
595	1000

NAME: Isosakuranetin-7-O-neohesperidoside
PRECURSORMZ: 593.1875793
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: NLAWPKPYBMEWIR-SKYQDXIQSA-N
SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 225.5744612
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
592	143
593	1000

NAME: Isosakuranetin-7-O-neohesperidoside
PRECURSORMZ: 593.1875793
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: NLAWPKPYBMEWIR-SKYQDXIQSA-N
SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 225.5744612
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
284	201
285	1000
286	166
592	39
593	121

NAME: Eriodictyol-7-O-neohesperidoside
PRECURSORMZ: 595.1668438
PRECURSORTYPE: [M-H]-
FORMULA: C27H32O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: OBKKEZLIABHSGY-DOYQYKRZSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 224.9909951
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
135	413
150	301
151	1000
287	73
594	68
595	164

NAME: Eriodictyol-7-O-neohesperidoside
PRECURSORMZ: 595.1668438
PRECURSORTYPE: [M-H]-
FORMULA: C27H32O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: OBKKEZLIABHSGY-DOYQYKRZSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 224.9909951
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
135	313
150	178
151	1000
193	55
287	179
458	59
459	91
593	75
594	284
595	646

NAME: Luteolin-4'-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid O-glycosides
INCHIKEY: UHNXUSWGOJMEFO-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 230.1683295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
284	388
285	1000
286	47

NAME: Isosakuranetin-7-O-neohesperidoside
PRECURSORMZ: 593.1875793
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: NLAWPKPYBMEWIR-SKYQDXIQSA-N
SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 225.5744612
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
283	52
284	465
285	1000
286	176

NAME: Quercetin-4'-glucoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid O-glycosides
INCHIKEY: OIUBYZLTFSLSBY-HMGRVEAOSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 218.6169489
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
151	105
299	212
300	980
301	1000
302	31
463	45

NAME: Syringetin-3-O-glucoside
PRECURSORMZ: 507.1144143
PRECURSORTYPE: [M-H]-
FORMULA: C23H24O13
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JMFWYRWPJVEZPV-AVGVHVDKSA-N
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 231.2672196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
506	195
507	1000

NAME: Syringetin-3-O-glucoside
PRECURSORMZ: 507.1144143
PRECURSORTYPE: [M-H]-
FORMULA: C23H24O13
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JMFWYRWPJVEZPV-AVGVHVDKSA-N
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 231.2672196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
343	51
344	196
345	65
506	406
507	1000

NAME: Maritimetin-6-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Aurone O-glycosides
INCHIKEY: SYRURBPRFQUYQS-RHEJLWEFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)\C(O3)=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 216.6868295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
446	74
447	1000

NAME: Okanin-4'-O-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid O-glycosides
INCHIKEY: XGEYXJDOVMEJNG-HTFDPZBKSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C(O)=C(C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 228.0730512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
287	178
448	343
449	1000

NAME: Syringetin-3-O-glucoside
PRECURSORMZ: 507.1144143
PRECURSORTYPE: [M-H]-
FORMULA: C23H24O13
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JMFWYRWPJVEZPV-AVGVHVDKSA-N
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 231.2672196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
329	30
343	457
344	1000
345	211
505	66
506	348
507	461

NAME: Kaempferol-3-O-(6""-p-coumaroyl)-glucoside
PRECURSORMZ: 593.1300644
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O13
Ontology: Flavonoid 3-O-p-coumaroyl glycosides
INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 226.2850981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
592	200
593	976

NAME: Apigenin 8-C-glucoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: SGEWCQFRYRRZDC-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 202.3436012
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
281	36
282	405
283	663
284	68
309	32
310	208
311	1000
323	82

NAME: Naringenin
PRECURSORMZ: 271.061197
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O5
Ontology: Flavanones
INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N
SMILES: OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 163.1992494
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
65	60
83	98
106	72
107	222
118	93
119	1000
143	31
150	73
151	376
270	104
271	103

NAME: Syringetin-3-O-galactoside
PRECURSORMZ: 507.1144143
PRECURSORTYPE: [M-H]-
FORMULA: C23H24O13
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JMFWYRWPJVEZPV-UOCKATJYSA-N
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 231.2672196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
343	362
344	1000
345	314
506	336
507	703

NAME: Syringetin-3-O-galactoside
PRECURSORMZ: 507.1144143
PRECURSORTYPE: [M-H]-
FORMULA: C23H24O13
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JMFWYRWPJVEZPV-UOCKATJYSA-N
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 231.2672196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
506	276
507	1000

NAME: Naringenin
PRECURSORMZ: 271.061197
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O5
Ontology: Flavanones
INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N
SMILES: OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 163.1992494
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
63	36
65	94
82	33
83	88
107	108
118	75
119	1000
150	60
151	256
271	72

NAME: sulfite (Sodium sulfite)
PRECURSORMZ: 80.96518865
PRECURSORTYPE: [M-H]-
FORMULA: H2O3S
Ontology: Non-metal sulfites
INCHIKEY: LSNNMFCWUKXFEE-UHFFFAOYSA-N
SMILES: OS(O)=O
RETENTIONTIME: 
CCS: 139.2839026
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
34	623
35	1000
80	407
81	887

NAME: Hesperetin-7-O-neohesperidoside
PRECURSORMZ: 609.1824939
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ARGKVCXINMKCAZ-UZRWAPQLSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 228.3650395
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
608	217
609	757

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
313	61
314	694
315	990
316	125
621	109
622	519
623	1000

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
314	64
315	167
621	35
622	432
623	865

NAME: Syringetin-3-O-galactoside
PRECURSORMZ: 507.1144143
PRECURSORTYPE: [M-H]-
FORMULA: C23H24O13
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JMFWYRWPJVEZPV-UOCKATJYSA-N
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 231.2672196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
506	154
507	1000

NAME: Thymidine-5'-diphosphate
PRECURSORMZ: 401.0156568
PRECURSORTYPE: [M-H]-
FORMULA: C10H16N2O11P2
Ontology: Pyrimidine 2'-deoxyribonucleoside diphosphates
INCHIKEY: UJLXYODCHAELLY-XLPZGREQSA-N
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O
RETENTIONTIME: 
CCS: 176.8414858
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
400	218
401	1000

NAME: Quercetin-4'-glucoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid O-glycosides
INCHIKEY: OIUBYZLTFSLSBY-HMGRVEAOSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 218.6169489
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
300	220
301	1000
462	346
463	968

NAME: Maritimetin-6-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Aurone O-glycosides
INCHIKEY: SYRURBPRFQUYQS-RHEJLWEFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)\C(O3)=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 216.6868295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
284	291
285	1000

NAME: Maritimetin-6-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Aurone O-glycosides
INCHIKEY: SYRURBPRFQUYQS-RHEJLWEFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)\C(O3)=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 216.6868295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
284	361
285	1000
286	38

NAME: Maritimetin-6-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Aurone O-glycosides
INCHIKEY: SYRURBPRFQUYQS-RHEJLWEFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)\C(O3)=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 216.6868295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
123	31
132	34
133	153
134	34
135	38
149	57
151	37
282	51
283	89
284	352
285	1000
286	63

NAME: Vitexin-2''-O-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: LYGPBZVKGHHTIE-HUBYJIGHSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 230.8394309
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
576	165
577	1000

NAME: Vitexin-2''-O-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: LYGPBZVKGHHTIE-HUBYJIGHSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 230.8394309
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
413	52
576	267
577	1000

NAME: N-Acetyl-DL-serine
PRECURSORMZ: 146.0458813
PRECURSORTYPE: [M-H]-
FORMULA: C5H9NO4
Ontology: N-acyl-L-alpha-amino acids
INCHIKEY: JJIHLJJYMXLCOY-UHFFFAOYNA-N
SMILES: CC(=O)NC(CO)C(O)=O
RETENTIONTIME: 
CCS: 129.2874365
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
145	52
146	1000

NAME: Quercetin-4'-glucoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid O-glycosides
INCHIKEY: OIUBYZLTFSLSBY-HMGRVEAOSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 218.6169489
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
300	287
301	1000
302	49
462	60
463	192

NAME: Okanin-4'-O-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid O-glycosides
INCHIKEY: XGEYXJDOVMEJNG-HTFDPZBKSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C(O)=C(C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 228.0730512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
448	102
449	1000

NAME: Maritimetin-6-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Aurone O-glycosides
INCHIKEY: SYRURBPRFQUYQS-RHEJLWEFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)\C(O3)=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 216.6868295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
135	52
283	52
284	450
285	1000
286	73

NAME: Uridine 5'-monophosphate
PRECURSORMZ: 323.0285905
PRECURSORTYPE: [M-H]-
FORMULA: C9H13N2O9P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: DJJCXFVJDGTHFX-XVFCMESISA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 163.7691261
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
322	221
323	1000

NAME: Eriodictyol-7-O-neohesperidoside
PRECURSORMZ: 595.1668438
PRECURSORTYPE: [M-H]-
FORMULA: C27H32O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: OBKKEZLIABHSGY-DOYQYKRZSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 224.9909951
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
459	101
593	75
594	634
595	1000

NAME: Kaempferol-3-O-(6""-p-coumaroyl)-glucoside
PRECURSORMZ: 593.1300644
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O13
Ontology: Flavonoid 3-O-p-coumaroyl glycosides
INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 226.2850981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
592	146
593	1000

NAME: Naringenin
PRECURSORMZ: 271.061197
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O5
Ontology: Flavanones
INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N
SMILES: OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 163.1992494
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
119	49
150	42
151	221
270	433
271	1000

NAME: Naringenin
PRECURSORMZ: 271.061197
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O5
Ontology: Flavanones
INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N
SMILES: OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 163.1992494
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
93	48
107	174
118	204
119	720
150	118
151	1000
270	350
271	618

NAME: Neohesperidin dihydrochalcone
PRECURSORMZ: 611.198144
PRECURSORTYPE: [M-H]-
FORMULA: C28H36O15
Ontology: Flavonoid O-glycosides
INCHIKEY: ITVGXXMINPYUHD-CUVHLRMHSA-N
SMILES: COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O)C=C1
RETENTIONTIME: 
CCS: 249.4769987
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
125	153
302	323
303	1000
304	135
345	42
609	182
610	265
611	423

NAME: Syringetin-3-O-galactoside
PRECURSORMZ: 507.1144143
PRECURSORTYPE: [M-H]-
FORMULA: C23H24O13
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JMFWYRWPJVEZPV-UOCKATJYSA-N
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 231.2672196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
273	108
301	90
329	275
342	61
343	415
344	1000
345	306
506	53
507	201

NAME: Hesperetin-7-O-neohesperidoside
PRECURSORMZ: 609.1824939
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ARGKVCXINMKCAZ-UZRWAPQLSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 228.3650395
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
608	147
609	1000

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
299	296
300	1000
301	441
302	43
446	241
447	692

NAME: Kaempferol-3-O-alpha-L-rhamnoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 198.5171793
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
284	754
285	1000
430	81
431	598

NAME: Myricitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 202.9005839
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
270	38
271	156
314	94
315	449
316	1000
317	228

NAME: Myricitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 202.9005839
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
316	51
462	502
463	1000

NAME: Quercetin-3-Arabinoside
PRECURSORMZ: 433.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: PZZRDJXEMZMZFD-IEGSVRCHSA-N
SMILES: O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 215.6517048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
299	379
300	1000
301	260
431	92
432	206
433	618

NAME: Quercetin-3-Arabinoside
PRECURSORMZ: 433.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: PZZRDJXEMZMZFD-IEGSVRCHSA-N
SMILES: O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 215.6517048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
271	95
298	31
299	495
300	1000
301	145
433	76

NAME: Syringetin-3-O-galactoside
PRECURSORMZ: 507.1144143
PRECURSORTYPE: [M-H]-
FORMULA: C23H24O13
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JMFWYRWPJVEZPV-UOCKATJYSA-N
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 231.2672196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
344	192
345	33
505	37
506	341
507	1000

NAME: Uridine 5'-diphospho-N-acetylglucosamine
PRECURSORMZ: 606.0742939
PRECURSORTYPE: [M-H]-
FORMULA: C17H27N3O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: LFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES: CC(O)=N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(O)=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 217.3981422
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
604	33
605	423
606	1000

NAME: Quercetin-3-Glucuronide
PRECURSORMZ: 477.0674641
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O13
Ontology: Flavonoid-3-O-glucuronides
INCHIKEY: DUBCCGAQYVUYEU-ZUGPOPFOSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 216.3003442
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
476	232
477	1000

NAME: Syringetin-3-O-glucoside
PRECURSORMZ: 507.1144143
PRECURSORTYPE: [M-H]-
FORMULA: C23H24O13
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JMFWYRWPJVEZPV-AVGVHVDKSA-N
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 231.2672196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
272	46
273	268
300	43
301	181
328	62
329	205
342	54
343	397
344	1000
345	221
506	50
507	193

NAME: Quercetin-3-Glucuronide
PRECURSORMZ: 477.0674641
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O13
Ontology: Flavonoid-3-O-glucuronides
INCHIKEY: DUBCCGAQYVUYEU-ZUGPOPFOSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 216.3003442
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
300	75
301	396
476	448
477	1000

NAME: Uridine 5'-diphospho-D-glucose
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
241	36
321	31
322	192
323	731
563	44
564	384
565	1000

NAME: Quercetin-3-Glucuronide
PRECURSORMZ: 477.0674641
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O13
Ontology: Flavonoid-3-O-glucuronides
INCHIKEY: DUBCCGAQYVUYEU-ZUGPOPFOSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 216.3003442
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
299	52
300	354
301	1000
302	83

NAME: Quercetin-3-Glucuronide
PRECURSORMZ: 477.0674641
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O13
Ontology: Flavonoid-3-O-glucuronides
INCHIKEY: DUBCCGAQYVUYEU-ZUGPOPFOSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 216.3003442
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
150	43
151	89
299	87
300	221
301	1000
302	66

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
446	151
447	1000

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
622	418
623	1000

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
243	44
298	92
299	352
300	208
312	37
313	232
314	901
315	1000
316	78
623	47

NAME: Luteolin-8-C-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: PLAPMLGJVGLZOV-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 204.7545221
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
327	191
446	458
447	1000

NAME: Kaempferol-3-Glucuronide
PRECURSORMZ: 461.0725495
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O12
Ontology: Flavonoid-3-O-glucuronides
INCHIKEY: FNTJVYCFNVUBOL-ZUGPOPFOSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 213.7236997
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
113	43
284	160
285	839
460	267
461	1000

NAME: alpha-D-Glucose-1,6-diphosphate
PRECURSORMZ: 338.9887734
PRECURSORTYPE: [M-H]-
FORMULA: C6H14O12P2
Ontology: Hexose phosphates
INCHIKEY: RWHOZGRAXYWRNX-VFUOTHLCSA-N
SMILES: O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O
RETENTIONTIME: 
CCS: 159.4983166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
338	393
339	1000

NAME: Kaempferol-3-O-alpha-L-arabinoside
PRECURSORMZ: 417.0827203
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RNVUDWOQYYWXBJ-IEGSVRCHSA-N
SMILES: O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 194.2118837
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
284	74
416	398
417	1000

NAME: Kaempferol-3-O-alpha-L-arabinoside
PRECURSORMZ: 417.0827203
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RNVUDWOQYYWXBJ-IEGSVRCHSA-N
SMILES: O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 194.2118837
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
416	117
417	1000

NAME: Luteolin-8-C-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: PLAPMLGJVGLZOV-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 204.7545221
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
297	177
298	275
299	185
326	313
327	1000
356	46
357	70

NAME: Kaempferol-3-Glucuronide
PRECURSORMZ: 461.0725495
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O12
Ontology: Flavonoid-3-O-glucuronides
INCHIKEY: FNTJVYCFNVUBOL-ZUGPOPFOSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 213.7236997
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
284	420
285	1000

NAME: Kaempferol-3-O-(6""-p-coumaroyl)-glucoside
PRECURSORMZ: 593.1300644
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O13
Ontology: Flavonoid 3-O-p-coumaroyl glycosides
INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 226.2850981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
283	346
284	1000
285	991
286	48
592	38
593	269

NAME: Kaempferol-3-O-(6""-p-coumaroyl)-glucoside
PRECURSORMZ: 593.1300644
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O13
Ontology: Flavonoid 3-O-p-coumaroyl glycosides
INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 226.2850981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
284	41
285	134
591	89
592	530
593	1000

NAME: Kaempferol-3-Glucuronide
PRECURSORMZ: 461.0725495
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O12
Ontology: Flavonoid-3-O-glucuronides
INCHIKEY: FNTJVYCFNVUBOL-ZUGPOPFOSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 213.7236997
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
284	196
285	1000
286	60

NAME: Kaempferol-3-O-(6""-p-coumaroyl)-glucoside
PRECURSORMZ: 593.1300644
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O13
Ontology: Flavonoid 3-O-p-coumaroyl glycosides
INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 226.2850981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
592	124
593	1000

NAME: Isosakuranetin-7-O-neohesperidoside
PRECURSORMZ: 593.1875793
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: NLAWPKPYBMEWIR-SKYQDXIQSA-N
SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 225.5744612
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
592	90
593	1000

NAME: Neohesperidin dihydrochalcone
PRECURSORMZ: 611.198144
PRECURSORTYPE: [M-H]-
FORMULA: C28H36O15
Ontology: Flavonoid O-glycosides
INCHIKEY: ITVGXXMINPYUHD-CUVHLRMHSA-N
SMILES: COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O)C=C1
RETENTIONTIME: 
CCS: 249.4769987
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
125	183
152	36
166	84
288	95
301	51
302	317
303	1000
304	88
611	110

NAME: Isosakuranetin-7-O-neohesperidoside
PRECURSORMZ: 593.1875793
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: NLAWPKPYBMEWIR-SKYQDXIQSA-N
SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 225.5744612
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
284	42
285	127
591	35
592	461
593	1000

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
299	71
300	94
312	39
313	128
314	863
315	1000
316	142
622	81
623	349

NAME: Syringetin-3-O-glucoside
PRECURSORMZ: 507.1144143
PRECURSORTYPE: [M-H]-
FORMULA: C23H24O13
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JMFWYRWPJVEZPV-AVGVHVDKSA-N
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 231.2672196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
506	214
507	1000

NAME: Myricitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 202.9005839
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
462	254
463	1000

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
271	30
299	347
300	1000
301	513
447	142

NAME: Kaempferol-3-O-alpha-L-rhamnoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 198.5171793
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
284	94
285	190
430	250
431	1000

NAME: Quercetin-3-Arabinoside
PRECURSORMZ: 433.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: PZZRDJXEMZMZFD-IEGSVRCHSA-N
SMILES: O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 215.6517048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
300	90
301	31
432	298
433	1000

NAME: Quercetin-3-Glucuronide
PRECURSORMZ: 477.0674641
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O13
Ontology: Flavonoid-3-O-glucuronides
INCHIKEY: DUBCCGAQYVUYEU-ZUGPOPFOSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 216.3003442
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
300	130
301	1000
302	42
476	89
477	185

NAME: Quercetin-4'-glucoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid O-glycosides
INCHIKEY: OIUBYZLTFSLSBY-HMGRVEAOSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 218.6169489
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
150	77
151	480
179	151
299	55
300	1000
301	697

NAME: Kaempferol-3-Glucuronide
PRECURSORMZ: 461.0725495
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O12
Ontology: Flavonoid-3-O-glucuronides
INCHIKEY: FNTJVYCFNVUBOL-ZUGPOPFOSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 213.7236997
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
460	115
461	1000

NAME: Quercetin-4'-glucoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid O-glycosides
INCHIKEY: OIUBYZLTFSLSBY-HMGRVEAOSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 218.6169489
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
462	79
463	1000

NAME: Phlorizin
PRECURSORMZ: 435.1296705
PRECURSORTYPE: [M-H]-
FORMULA: C21H24O10
Ontology: Flavonoid O-glycosides
INCHIKEY: IOUVKUPGCMBWBT-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 198.0332588
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
272	176
273	1000
434	50
435	178

NAME: Kaempferol-3-O-alpha-L-rhamnoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 198.5171793
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
430	144
431	1000

NAME: Kaempferol-3-Glucuronide
PRECURSORMZ: 461.0725495
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O12
Ontology: Flavonoid-3-O-glucuronides
INCHIKEY: FNTJVYCFNVUBOL-ZUGPOPFOSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 213.7236997
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
228	117
284	306
285	1000

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
431	72
432	35
576	270
577	1000

NAME: Kaempferol-3-Glucuronide
PRECURSORMZ: 461.0725495
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O12
Ontology: Flavonoid-3-O-glucuronides
INCHIKEY: FNTJVYCFNVUBOL-ZUGPOPFOSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 213.7236997
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
283	40
284	96
285	1000
286	41

NAME: 3-Indoxyl sulfate
PRECURSORMZ: 212.0023024
PRECURSORTYPE: [M-H]-
FORMULA: C8H7NO4S
Ontology: Arylsulfates
INCHIKEY: BXFFHSIDQOFMLE-UHFFFAOYSA-N
SMILES: OS(=O)(=O)OC1=CNC2=CC=CC=C12
RETENTIONTIME: 
CCS: 145.8243931
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
77	50
79	244
80	1000
81	38
131	38
132	149
211	40
212	134

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
284	215
285	686
429	176
430	658
431	1000
432	289
576	137
577	241

NAME: 2,5-DIHYDROXYBENZOIC ACID
PRECURSORMZ: 153.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C7H6O4
Ontology: Hydroxybenzoic acid derivatives
INCHIKEY: WXTMDXOMEHJXQO-UHFFFAOYSA-N
SMILES: OC(=O)C1=C(O)C=CC(O)=C1
RETENTIONTIME: 
CCS: 125.7083044
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
107	45
108	1000
109	151

NAME: 3-Indoxyl sulfate
PRECURSORMZ: 212.0023024
PRECURSORTYPE: [M-H]-
FORMULA: C8H7NO4S
Ontology: Arylsulfates
INCHIKEY: BXFFHSIDQOFMLE-UHFFFAOYSA-N
SMILES: OS(=O)(=O)OC1=CNC2=CC=CC=C12
RETENTIONTIME: 
CCS: 145.8243931
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
211	146
212	1000

NAME: Salicylic acid
PRECURSORMZ: 137.0244176
PRECURSORTYPE: [M-H]-
FORMULA: C7H6O3
Ontology: Salicylic acids
INCHIKEY: YGSDEFSMJLZEOE-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC=CC=C1O
RETENTIONTIME: 
CCS: 123.0941332
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
93	95
136	161
137	1000

NAME: Quercetin-3-Arabinoside
PRECURSORMZ: 433.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: PZZRDJXEMZMZFD-IEGSVRCHSA-N
SMILES: O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 215.6517048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
243	56
255	227
270	251
271	750
298	73
299	458
300	1000
301	166

NAME: Methylsuccinic acid
PRECURSORMZ: 131.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C5H8O4
Ontology: Methyl-branched fatty acids
INCHIKEY: WXUAQHNMJWJLTG-UHFFFAOYNA-N
SMILES: CC(CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 124.2114518
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
87	201
130	77
131	1000

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
622	235
623	911

NAME: 2-Hydroxy-4-methylpentanoate
PRECURSORMZ: 131.0713677
PRECURSORTYPE: [M-H]-
FORMULA: C6H12O3
Ontology: Hydroxy fatty acids
INCHIKEY: LVRFTAZAXQPQHI-RXMQYKEDSA-N
SMILES: CC(C)C[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 129.5049672
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
85	31
130	51
131	1000

NAME: Vitexin-2''-O-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: LYGPBZVKGHHTIE-HUBYJIGHSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 230.8394309
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
59	54
291	107
292	546
293	1000
294	161
311	108
412	45
413	66

NAME: D-3-Phenyllactic acid
PRECURSORMZ: 165.0557177
PRECURSORTYPE: [M-H]-
FORMULA: C9H10O3
Ontology: Phenylpropanoic acids
INCHIKEY: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: O[C@H](CC1=CC=CC=C1)C(O)=O
RETENTIONTIME: 
CCS: 134.3110797
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
103	514
118	54
119	234
146	154
147	1000
164	33
165	404

NAME: 4-HYDROXY-3-METHOXYPHENYLACETIC ACID (2,5,6-D3,ALPHA,ALPHA-D2)
PRECURSORMZ: 181.0506323
PRECURSORTYPE: [M-H]-
FORMULA: C9H10O4
Ontology: Methoxyphenols
INCHIKEY: QRMZSPFSDQBLIX-UHFFFAOYSA-N
SMILES: COC1=C(O)C=CC(CC(O)=O)=C1
RETENTIONTIME: 
CCS: 137.0702181
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
137	268
180	100
181	1000

NAME: 2-Methylglutaric acid
PRECURSORMZ: 145.0506323
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O4
Ontology: Methyl-branched fatty acids
INCHIKEY: AQYCMVICBNBXNA-UHFFFAOYNA-N
SMILES: CC(CCC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 129.4696148
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
100	31
101	1000
145	307

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
300	52
301	78
446	380
447	1000

NAME: Kaempferol-3-O-(6""-p-coumaroyl)-glucoside
PRECURSORMZ: 593.1300644
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O13
Ontology: Flavonoid 3-O-p-coumaroyl glycosides
INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 226.2850981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
592	110
593	1000

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
285	65
430	341
431	650
432	146
576	507
577	1000

NAME: 3-Indoxyl sulfate
PRECURSORMZ: 212.0023024
PRECURSORTYPE: [M-H]-
FORMULA: C8H7NO4S
Ontology: Arylsulfates
INCHIKEY: BXFFHSIDQOFMLE-UHFFFAOYSA-N
SMILES: OS(=O)(=O)OC1=CNC2=CC=CC=C12
RETENTIONTIME: 
CCS: 145.8243931
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
79	257
80	1000
81	215
104	33
131	61
132	611
211	221
212	241

NAME: Vitexin-2''-O-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: LYGPBZVKGHHTIE-HUBYJIGHSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 230.8394309
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
292	158
293	845
294	58
311	120
411	51
412	289
413	1000
414	154
457	32
575	88
576	122
577	312

NAME: 2,5-DIHYDROXYBENZOIC ACID
PRECURSORMZ: 153.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C7H6O4
Ontology: Hydroxybenzoic acid derivatives
INCHIKEY: WXTMDXOMEHJXQO-UHFFFAOYSA-N
SMILES: OC(=O)C1=C(O)C=CC(O)=C1
RETENTIONTIME: 
CCS: 125.7083044
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
109	33
152	181
153	1000

NAME: 4-Hydroxy-3-methoxymandelate
PRECURSORMZ: 197.0455469
PRECURSORTYPE: [M-H]-
FORMULA: C9H10O5
Ontology: Methoxyphenols
INCHIKEY: CGQCWMIAEPEHNQ-UHFFFAOYNA-N
SMILES: COC1=C(O)C=CC(=C1)C(O)C(O)=O
RETENTIONTIME: 
CCS: 139.8955774
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
196	58
197	1000

NAME: alpha-Methyl-DL-histidine
PRECURSORMZ: 168.0778501
PRECURSORTYPE: [M-H]-
FORMULA: C7H11N3O2
Ontology: Histidine and derivatives
INCHIKEY: HRRYYCWYCMJNGA-UHFFFAOYNA-N
SMILES: CC(N)(CC1=CN=CN1)C(O)=O
RETENTIONTIME: 
CCS: 137.4767283
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
167	48
168	1000

NAME: 3-Hydroxy-3-Methylglutaric acid
PRECURSORMZ: 161.0455469
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O5
Ontology: Hydroxy fatty acids
INCHIKEY: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(O)(CC(O)=O)CC(O)=O
RETENTIONTIME: 
CCS: 131.1767073
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
99	99
160	128
161	1000

NAME: Apigenin 8-C-glucoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: SGEWCQFRYRRZDC-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 202.3436012
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
117	47
163	57
193	46
281	74
282	532
283	1000
284	95
310	53
311	357

NAME: Vitexin-2''-O-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: LYGPBZVKGHHTIE-HUBYJIGHSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 230.8394309
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
293	58
412	92
413	384
414	176
457	32
575	67
576	294
577	1000

NAME: 3-Indoxyl sulfate
PRECURSORMZ: 212.0023024
PRECURSORTYPE: [M-H]-
FORMULA: C8H7NO4S
Ontology: Arylsulfates
INCHIKEY: BXFFHSIDQOFMLE-UHFFFAOYSA-N
SMILES: OS(=O)(=O)OC1=CNC2=CC=CC=C12
RETENTIONTIME: 
CCS: 145.8243931
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
79	48
80	297
81	135
132	237
211	211
212	1000

NAME: Vitexin-2''-O-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: LYGPBZVKGHHTIE-HUBYJIGHSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 230.8394309
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
292	389
293	1000
294	136
311	96
412	151
413	251
414	54

NAME: Kaempferol-3-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JPUKWEQWGBDDQB-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.6625881
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
255	71
283	307
284	1000
285	261
446	131
447	250

NAME: Methylsuccinic acid
PRECURSORMZ: 131.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C5H8O4
Ontology: Methyl-branched fatty acids
INCHIKEY: WXUAQHNMJWJLTG-UHFFFAOYNA-N
SMILES: CC(CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 124.2114518
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
87	1000
130	172
131	357

NAME: Glyceric acid
PRECURSORMZ: 105.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C3H6O4
Ontology: Sugar acids and derivatives
INCHIKEY: RBNPOMFGQQGHHO-UWTATZPHSA-N
SMILES: OC[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 120.699586
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
104	276
105	1000

NAME: Kaempferol-3-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JPUKWEQWGBDDQB-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.6625881
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
227	404
254	41
255	347
282	37
283	301
284	1000
285	240
446	42
447	67

NAME: Kaempferol-3-O-alpha-L-rhamnoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 198.5171793
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
283	142
284	1000
285	604
431	118

NAME: Kaempferol-3-O-alpha-L-rhamnoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 198.5171793
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
255	146
282	52
283	354
284	1000
285	423

NAME: cis-Aconitate
PRECURSORMZ: 173.0091614
PRECURSORTYPE: [M-H]-
FORMULA: C6H6O6
Ontology: Tricarboxylic acids and derivatives
INCHIKEY: GTZCVFVGUGFEME-IWQZZHSRSA-N
SMILES: OC(=O)C\C(=C\C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 129.6078048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
85	121
128	32
129	607
172	128
173	1000

NAME: Oxypurinol
PRECURSORMZ: 151.0261489
PRECURSORTYPE: [M-H]-
FORMULA: C5H4N4O2
Ontology: Xanthines
INCHIKEY: HXNFUBHNUDHIGC-UHFFFAOYSA-N
SMILES: OC1=NC(=O)N=C2NNC=C12
RETENTIONTIME: 
CCS: 125.599397
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
150	110
151	1000

NAME: Myricitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 202.9005839
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
315	316
316	1000
317	293
462	63
463	218

NAME: Kaempferol-3-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JPUKWEQWGBDDQB-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.6625881
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
446	94
447	1000

NAME: Kaempferol-3-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JPUKWEQWGBDDQB-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.6625881
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
226	134
227	508
254	331
255	1000
256	59
282	88
283	154
284	458
285	108

NAME: Myricitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 202.9005839
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
315	395
316	945
317	399
462	404
463	1000

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
255	48
282	254
283	628
284	565
285	1000
429	104
430	136
431	112
432	41

NAME: PHENATURIC ACID
PRECURSORMZ: 192.0666167
PRECURSORTYPE: [M-H]-
FORMULA: C10H11NO3
Ontology: N-acyl-alpha amino acids
INCHIKEY: UTYVDVLMYQPLQB-UHFFFAOYSA-N
SMILES: OC(=O)CN=C(O)CC1=CC=CC=C1
RETENTIONTIME: 
CCS: 142.9677605
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
73	94
74	1000

NAME: Kaempferol-3-O-(6""-p-coumaroyl)-glucoside
PRECURSORMZ: 593.1300644
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O13
Ontology: Flavonoid 3-O-p-coumaroyl glycosides
INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 226.2850981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
592	559
593	1000

NAME: 2-Hydroxyphenylacetic acid
PRECURSORMZ: 151.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O3
Ontology: 2(hydroxyphenyl)acetic acids
INCHIKEY: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: OC(=O)CC1=CC=CC=C1O
RETENTIONTIME: 
CCS: 128.5668077
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
106	84
107	1000
151	38

NAME: N-Acetylaspartate
PRECURSORMZ: 174.0407959
PRECURSORTYPE: [M-H]-
FORMULA: C6H9NO5
Ontology: Aspartic acid and derivatives
INCHIKEY: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(O)=N[C@@H](CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 132.332046
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
173	139
174	1000

NAME: Kaempferol-3-O-(6""-p-coumaroyl)-glucoside
PRECURSORMZ: 593.1300644
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O13
Ontology: Flavonoid 3-O-p-coumaroyl glycosides
INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 226.2850981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
283	181
284	939
285	1000
286	79
591	39
592	323
593	721

NAME: Cysteine S-sulfate
PRECURSORMZ: 199.9692882
PRECURSORTYPE: [M-H]-
FORMULA: C3H7NO5S2
Ontology: S-sulfo-L-cysteines
INCHIKEY: NOKPBJYHPHHWAN-REOHCLBHSA-N
SMILES: N[C@@H](CSS(O)(=O)=O)C(O)=O
RETENTIONTIME: 
CCS: 136.0886224
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
136	36
199	195
200	1000

NAME: 2-Methylglutaric acid
PRECURSORMZ: 145.0506323
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O4
Ontology: Methyl-branched fatty acids
INCHIKEY: AQYCMVICBNBXNA-UHFFFAOYNA-N
SMILES: CC(CCC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 129.4696148
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
101	108
144	144
145	1000

NAME: Myricitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 202.9005839
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
270	164
271	201
286	75
287	193
312	33
314	66
315	180
316	1000
317	122

NAME: 3-Hydroxyisovaleric acid
PRECURSORMZ: 117.0557177
PRECURSORTYPE: [M-H]-
FORMULA: C5H10O3
Ontology: Hydroxy fatty acids
INCHIKEY: AXFYFNCPONWUHW-UHFFFAOYSA-N
SMILES: CC(C)(O)CC(O)=O
RETENTIONTIME: 
CCS: 125.8139227
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
59	96
116	172
117	1000

NAME: Kaempferol-3-O-(6""-p-coumaroyl)-glucoside
PRECURSORMZ: 593.1300644
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O13
Ontology: Flavonoid 3-O-p-coumaroyl glycosides
INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 226.2850981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
227	50
282	54
283	486
284	1000
285	857
286	95
287	35
593	58

NAME: cis-Aconitate
PRECURSORMZ: 173.0091614
PRECURSORTYPE: [M-H]-
FORMULA: C6H6O6
Ontology: Tricarboxylic acids and derivatives
INCHIKEY: GTZCVFVGUGFEME-IWQZZHSRSA-N
SMILES: OC(=O)C\C(=C\C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 129.6078048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
84	254
85	1000

NAME: Quercetin-3-Arabinoside
PRECURSORMZ: 433.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: PZZRDJXEMZMZFD-IEGSVRCHSA-N
SMILES: O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 215.6517048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
432	228
433	1000

NAME: Quercetin-3-Arabinoside
PRECURSORMZ: 433.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: PZZRDJXEMZMZFD-IEGSVRCHSA-N
SMILES: O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 215.6517048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
270	74
271	250
272	32
298	117
299	472
300	1000
301	196

NAME: Pantothenate
PRECURSORMZ: 218.1033962
PRECURSORTYPE: [M-H]-
FORMULA: C9H17NO5
Ontology: Secondary alcohols
INCHIKEY: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)[C@@H](O)C(O)=NCCC(O)=O
RETENTIONTIME: 
CCS: 149.1912323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
87	157
88	1000
145	56
146	694
217	32
218	785

NAME: 2-propenyl glucosinolate
PRECURSORMZ: 358.027197
PRECURSORTYPE: [M-H]-
FORMULA: C10H17NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: PHZOWSSBXJXFOR-PTGZALFTSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 170.1700775
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
74	282
75	958
80	56
95	142
96	1000
97	506

NAME: Kaempferol-3-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JPUKWEQWGBDDQB-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.6625881
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
446	375
447	1000

NAME: PHENATURIC ACID
PRECURSORMZ: 192.0666167
PRECURSORTYPE: [M-H]-
FORMULA: C10H11NO3
Ontology: N-acyl-alpha amino acids
INCHIKEY: UTYVDVLMYQPLQB-UHFFFAOYSA-N
SMILES: OC(=O)CN=C(O)CC1=CC=CC=C1
RETENTIONTIME: 
CCS: 142.9677605
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
73	286
74	1000

NAME: Oxypurinol
PRECURSORMZ: 151.0261489
PRECURSORTYPE: [M-H]-
FORMULA: C5H4N4O2
Ontology: Xanthines
INCHIKEY: HXNFUBHNUDHIGC-UHFFFAOYSA-N
SMILES: OC1=NC(=O)N=C2NNC=C12
RETENTIONTIME: 
CCS: 125.599397
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
42	125
150	151
151	1000

NAME: 4-Methylsulfinylbutyl glucosinolate
PRECURSORMZ: 436.041133
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: GMMLNKINDDUDCF-RFOBZYEESA-N
SMILES: CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 184.6848416
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
435	123
436	1000

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
282	137
283	418
284	408
285	1000
286	98
429	129
430	480
431	674
432	77
576	67
577	48

NAME: 1,3-Dimethylurate
PRECURSORMZ: 195.0523636
PRECURSORTYPE: [M-H]-
FORMULA: C7H8N4O3
Ontology: Xanthines
INCHIKEY: OTSBKHHWSQYEHK-UHFFFAOYSA-N
SMILES: CN1C2=C(N=C(O)N2)C(=O)N(C)C1=O
RETENTIONTIME: 
CCS: 144.222006
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
194	90
195	1000

NAME: 2,5-DIHYDROXYBENZOIC ACID
PRECURSORMZ: 153.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C7H6O4
Ontology: Hydroxybenzoic acid derivatives
INCHIKEY: WXTMDXOMEHJXQO-UHFFFAOYSA-N
SMILES: OC(=O)C1=C(O)C=CC(O)=C1
RETENTIONTIME: 
CCS: 125.7083044
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
108	520
109	1000
152	119
153	346

NAME: 1,3-Dimethylurate
PRECURSORMZ: 195.0523636
PRECURSORTYPE: [M-H]-
FORMULA: C7H8N4O3
Ontology: Xanthines
INCHIKEY: OTSBKHHWSQYEHK-UHFFFAOYSA-N
SMILES: CN1C2=C(N=C(O)N2)C(=O)N(C)C1=O
RETENTIONTIME: 
CCS: 144.222006
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
180	35
194	212
195	1000

NAME: Mucate
PRECURSORMZ: 209.0302908
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O8
Ontology: Glucuronic acid derivatives
INCHIKEY: DSLZVSRJTYRBFB-DUHBMQHGNA-N
SMILES: O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 135.2008683
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
208	102
209	1000

NAME: 2-Hydroxy-4-methylpentanoate
PRECURSORMZ: 131.0713677
PRECURSORTYPE: [M-H]-
FORMULA: C6H12O3
Ontology: Hydroxy fatty acids
INCHIKEY: LVRFTAZAXQPQHI-RXMQYKEDSA-N
SMILES: CC(C)C[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 129.5049672
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
45	71
84	39
85	1000
130	109
131	527

NAME: D-3-Phenyllactic acid
PRECURSORMZ: 165.0557177
PRECURSORTYPE: [M-H]-
FORMULA: C9H10O3
Ontology: Phenylpropanoic acids
INCHIKEY: VOXXWSYKYCBWHO-MRVPVSSYSA-N
SMILES: O[C@H](CC1=CC=CC=C1)C(O)=O
RETENTIONTIME: 
CCS: 134.3110797
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
147	77
164	84
165	1000

NAME: N-Carbamoyl-L-Aspartic acid
PRECURSORMZ: 175.0360449
PRECURSORTYPE: [M-H]-
FORMULA: C5H8N2O5
Ontology: Aspartic acid and derivatives
INCHIKEY: HLKXYZVTANABHZ-REOHCLBHSA-N
SMILES: OC(=O)C[C@H](NC(O)=N)C(O)=O
RETENTIONTIME: 
CCS: 130.7802539
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
131	54
132	515
175	1000

NAME: N-Carbamoyl-L-Aspartic acid
PRECURSORMZ: 175.0360449
PRECURSORTYPE: [M-H]-
FORMULA: C5H8N2O5
Ontology: Aspartic acid and derivatives
INCHIKEY: HLKXYZVTANABHZ-REOHCLBHSA-N
SMILES: OC(=O)C[C@H](NC(O)=N)C(O)=O
RETENTIONTIME: 
CCS: 130.7802539
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
131	165
132	1000

NAME: 4-Hydroxy-3-methoxymandelate
PRECURSORMZ: 197.0455469
PRECURSORTYPE: [M-H]-
FORMULA: C9H10O5
Ontology: Methoxyphenols
INCHIKEY: CGQCWMIAEPEHNQ-UHFFFAOYNA-N
SMILES: COC1=C(O)C=CC(=C1)C(O)C(O)=O
RETENTIONTIME: 
CCS: 139.8955774
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
137	1000
138	158

NAME: D-Tartaric acid
PRECURSORMZ: 149.0091614
PRECURSORTYPE: [M-H]-
FORMULA: C4H6O6
Ontology: Sugar acids and derivatives
INCHIKEY: FEWJPZIEWOKRBE-LWMBPPNESA-N
SMILES: O[C@@H]([C@H](O)C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 122.508185
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
148	72
149	1000

NAME: R-2-hydroxy-3-butenyl glucosinolate
PRECURSORMZ: 388.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: MYHSVHWQEVDFQT-QGHXNALESA-N
SMILES: OC[C@H]1OC(S\C(C[C@@H](O)C=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 176.0890932
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
74	300
75	1000
80	108
95	92
96	617
97	377

NAME: R-2-hydroxy-3-butenyl glucosinolate
PRECURSORMZ: 388.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: MYHSVHWQEVDFQT-QGHXNALESA-N
SMILES: OC[C@H]1OC(S\C(C[C@@H](O)C=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 176.0890932
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
74	219
75	1000
95	76
96	513
97	530

NAME: 2-Hydroxyphenylacetic acid
PRECURSORMZ: 151.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O3
Ontology: 2(hydroxyphenyl)acetic acids
INCHIKEY: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: OC(=O)CC1=CC=CC=C1O
RETENTIONTIME: 
CCS: 128.5668077
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
107	400
151	1000

NAME: 3-(Methylsulfinyl)propylglucosinolate
PRECURSORMZ: 422.0254829
PRECURSORTYPE: [M-H]-
FORMULA: C11H21NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: PHYYADMVYQURSX-WWFIZPDBSA-N
SMILES: CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 181.1137206
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
75	63
95	34
96	398
97	550
357	31
358	212
420	42
421	334
422	1000

NAME: 3-(Methylsulfinyl)propylglucosinolate
PRECURSORMZ: 422.0254829
PRECURSORTYPE: [M-H]-
FORMULA: C11H21NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: PHYYADMVYQURSX-WWFIZPDBSA-N
SMILES: CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 181.1137206
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
74	61
75	405
80	38
96	1000
97	682
169	47
180	39
195	65

NAME: 4-Methylsulfinylbutyl glucosinolate
PRECURSORMZ: 436.041133
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: GMMLNKINDDUDCF-RFOBZYEESA-N
SMILES: CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 184.6848416
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
74	32
95	34
96	305
97	236
177	31
178	454
371	54
372	255
435	463
436	1000

NAME: Salicylic acid
PRECURSORMZ: 137.0244176
PRECURSORTYPE: [M-H]-
FORMULA: C7H6O3
Ontology: Salicylic acids
INCHIKEY: YGSDEFSMJLZEOE-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC=CC=C1O
RETENTIONTIME: 
CCS: 123.0941332
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
92	266
93	1000

NAME: Salicylic acid
PRECURSORMZ: 137.0244176
PRECURSORTYPE: [M-H]-
FORMULA: C7H6O3
Ontology: Salicylic acids
INCHIKEY: YGSDEFSMJLZEOE-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC=CC=C1O
RETENTIONTIME: 
CCS: 123.0941332
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
92	154
93	1000
136	134
137	344

NAME: 3,4-Dihydroxymandelate
PRECURSORMZ: 183.0298969
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O5
Ontology: Catechols
INCHIKEY: RGHMISIYKIHAJW-UHFFFAOYNA-N
SMILES: OC(C(O)=O)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 135.0396027
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
182	46
183	1000

NAME: 5-Methoxysalicylic acid
PRECURSORMZ: 167.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O4
Ontology: M-methoxybenzoic acids and derivatives
INCHIKEY: IZZIWIAOVZOBLF-UHFFFAOYSA-N
SMILES: COC1=CC(C(O)=O)=C(O)C=C1
RETENTIONTIME: 
CCS: 138.7771895
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
152	58
166	189
167	1000

NAME: 3-Hydroxymandelic acid
PRECURSORMZ: 167.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O4
Ontology: 1-hydroxy-4-unsubstituted benzenoids
INCHIKEY: OLSDAJRAVOVKLG-UHFFFAOYNA-N
SMILES: OC(C(O)=O)C1=CC(O)=CC=C1
RETENTIONTIME: 
CCS: 138.0367895
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
120	272
121	1000

NAME: L-(-)-Mandelic acid
PRECURSORMZ: 151.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O3
Ontology: Benzene and substituted derivatives
INCHIKEY: IWYDHOAUDWTVEP-SSDOTTSWSA-N
SMILES: O[C@@H](C(O)=O)C1=CC=CC=C1
RETENTIONTIME: 
CCS: 128.8584023
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
150	83
151	1000

NAME: 2-propenyl glucosinolate
PRECURSORMZ: 358.027197
PRECURSORTYPE: [M-H]-
FORMULA: C10H17NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: PHZOWSSBXJXFOR-PTGZALFTSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 170.1700775
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
357	198
358	1000

NAME: Anserine
PRECURSORMZ: 239.1149639
PRECURSORTYPE: [M-H]-
FORMULA: C10H16N4O3
Ontology: Hybrid peptides
INCHIKEY: MYYIAHXIVFADCU-QMMMGPOBSA-N
SMILES: CN1C=NC=C1C[C@H](N=C(O)CCN)C(O)=O
RETENTIONTIME: 
CCS: 154.6201649
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
168	49
238	49
239	1000

NAME: ETHYLMALONIC ACID
PRECURSORMZ: 131.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C5H8O4
Ontology: Branched fatty acids
INCHIKEY: UKFXDFUAPNAMPJ-UHFFFAOYSA-N
SMILES: CCC(C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 125.7912518
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
86	142
87	1000
131	46

NAME: R-2-hydroxy-3-butenyl glucosinolate
PRECURSORMZ: 388.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: MYHSVHWQEVDFQT-QGHXNALESA-N
SMILES: OC[C@H]1OC(S\C(C[C@@H](O)C=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 176.0890932
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
387	118
388	1000

NAME: (2S)-2-Hydroxybut-3-enylglucosinolate
PRECURSORMZ: 388.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: MYHSVHWQEVDFQT-QSKOKFRPSA-N
SMILES: OC[C@H]1O[C@@H](S\C(C[C@H](O)C=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 176.0890932
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
387	99
388	1000

NAME: 3-Hydroxymandelic acid
PRECURSORMZ: 167.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O4
Ontology: 1-hydroxy-4-unsubstituted benzenoids
INCHIKEY: OLSDAJRAVOVKLG-UHFFFAOYNA-N
SMILES: OC(C(O)=O)C1=CC(O)=CC=C1
RETENTIONTIME: 
CCS: 138.0367895
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
121	42
166	136
167	1000

NAME: MANDELIC ACID
PRECURSORMZ: 151.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O3
Ontology: Benzene and substituted derivatives
INCHIKEY: IWYDHOAUDWTVEP-UHFFFAOYNA-N
SMILES: OC(C(O)=O)C1=CC=CC=C1
RETENTIONTIME: 
CCS: 128.8584023
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
150	136
151	1000

NAME: DL-p-Hydroxyphenyllactic acid
PRECURSORMZ: 181.0506323
PRECURSORTYPE: [M-H]-
FORMULA: C9H10O4
Ontology: Phenylpropanoic acids
INCHIKEY: JVGVDSSUAVXRDY-UHFFFAOYNA-N
SMILES: OC(CC1=CC=C(O)C=C1)C(O)=O
RETENTIONTIME: 
CCS: 137.895121
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
180	86
181	1000

NAME: L-Threonic acid hemicalcium salt
PRECURSORMZ: 135.0298969
PRECURSORTYPE: [M-H]-
FORMULA: C4H8O5
Ontology: Sugar acids and derivatives
INCHIKEY: JPIJQSOTBSSVTP-STHAYSLISA-N
SMILES: OC[C@H](O)[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 122.4326958
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
134	66
135	1000

NAME: 5-Methoxysalicylic acid
PRECURSORMZ: 167.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O4
Ontology: M-methoxybenzoic acids and derivatives
INCHIKEY: IZZIWIAOVZOBLF-UHFFFAOYSA-N
SMILES: COC1=CC(C(O)=O)=C(O)C=C1
RETENTIONTIME: 
CCS: 138.7771895
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
107	394
108	1000
151	36
152	93

NAME: (2S)-2-Hydroxybut-3-enylglucosinolate
PRECURSORMZ: 388.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: MYHSVHWQEVDFQT-QSKOKFRPSA-N
SMILES: OC[C@H]1O[C@@H](S\C(C[C@H](O)C=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 176.0890932
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
97	73
387	420
388	1000

NAME: 2-Hydroxyphenylacetic acid
PRECURSORMZ: 151.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O3
Ontology: 2(hydroxyphenyl)acetic acids
INCHIKEY: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: OC(=O)CC1=CC=CC=C1O
RETENTIONTIME: 
CCS: 128.5668077
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
107	1000

NAME: 5-Methoxysalicylic acid
PRECURSORMZ: 167.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O4
Ontology: M-methoxybenzoic acids and derivatives
INCHIKEY: IZZIWIAOVZOBLF-UHFFFAOYSA-N
SMILES: COC1=CC(C(O)=O)=C(O)C=C1
RETENTIONTIME: 
CCS: 138.7771895
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
107	280
108	1000
151	112
152	484
166	61
167	372

NAME: R-2-hydroxy-3-butenyl glucosinolate
PRECURSORMZ: 388.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: MYHSVHWQEVDFQT-QGHXNALESA-N
SMILES: OC[C@H]1OC(S\C(C[C@@H](O)C=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 176.0890932
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
97	75
387	378
388	1000

NAME: Galactitol
PRECURSORMZ: 181.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C6H14O6
Ontology: Sugar alcohols
INCHIKEY: FBPFZTCFMRRESA-GUCUJZIJNA-N
SMILES: OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
RETENTIONTIME: 
CCS: 132.9250301
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
180	59
181	1000

NAME: D-(+)-Raffinose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.4958187
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
502	129
503	1000

NAME: Gluconasturtiin
PRECURSORMZ: 422.0584971
PRECURSORTYPE: [M-H]-
FORMULA: C15H21NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: CKIJIGYDFNXSET-MFIRQCQASA-N
SMILES: OC[C@H]1O[C@@H](S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 185.6361785
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
74	88
75	1000
80	84
95	88
96	557
97	931

NAME: 4-Methylsulfinylbutyl glucosinolate
PRECURSORMZ: 436.041133
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: GMMLNKINDDUDCF-RFOBZYEESA-N
SMILES: CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 184.6848416
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
75	276
95	516
96	1000
97	899
177	90
178	274

NAME: Pantothenate
PRECURSORMZ: 218.1033962
PRECURSORTYPE: [M-H]-
FORMULA: C9H17NO5
Ontology: Secondary alcohols
INCHIKEY: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)[C@@H](O)C(O)=NCCC(O)=O
RETENTIONTIME: 
CCS: 149.1912323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
88	83
217	78
218	1000

NAME: 4-Methylsulfinylbutyl glucosinolate
PRECURSORMZ: 436.041133
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: GMMLNKINDDUDCF-RFOBZYEESA-N
SMILES: CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 184.6848416
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
75	55
95	87
96	474
97	1000
178	317
372	35
420	32
434	32
435	56
436	149

NAME: alpha-D-glucose-1-phosphate dipotassium salt dihydate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-GASJEMHNSA-N
SMILES: OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	133
79	1000

NAME: PHENATURIC ACID
PRECURSORMZ: 192.0666167
PRECURSORTYPE: [M-H]-
FORMULA: C10H11NO3
Ontology: N-acyl-alpha amino acids
INCHIKEY: UTYVDVLMYQPLQB-UHFFFAOYSA-N
SMILES: OC(=O)CN=C(O)CC1=CC=CC=C1
RETENTIONTIME: 
CCS: 142.9677605
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
74	195
191	90
192	1000

NAME: Gluconasturtiin
PRECURSORMZ: 422.0584971
PRECURSORTYPE: [M-H]-
FORMULA: C15H21NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: CKIJIGYDFNXSET-MFIRQCQASA-N
SMILES: OC[C@H]1O[C@@H](S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 185.6361785
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
74	123
75	589
80	144
95	137
96	754
97	1000
421	52
422	103

NAME: Zearalenone
PRECURSORMZ: 317.1394473
PRECURSORTYPE: [M-H]-
FORMULA: C18H22O5
Ontology: Zearalenones
INCHIKEY: MBMQEIFVQACCCH-QBODLPLBSA-N
SMILES: C[C@H]1CCCC(=O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1
RETENTIONTIME: 
CCS: 182.635361
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
316	176
317	1000

NAME: 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Hydroxycinnamic acids
INCHIKEY: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: OC(=O)\C=C\C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 132.7145287
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
118	481
119	1000

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
576	145
577	1000

NAME: 5-Methoxysalicylic acid
PRECURSORMZ: 167.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O4
Ontology: M-methoxybenzoic acids and derivatives
INCHIKEY: IZZIWIAOVZOBLF-UHFFFAOYSA-N
SMILES: COC1=CC(C(O)=O)=C(O)C=C1
RETENTIONTIME: 
CCS: 138.7771895
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
107	270
108	1000

NAME: Benzyl glucosinolate
PRECURSORMZ: 408.042847
PRECURSORTYPE: [M-H]-
FORMULA: C14H19NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: QQGLQYQXUKHWPX-BXLHIMNRSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 181.0655552
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
71	32
74	152
75	1000
80	62
95	420
96	855
97	312

NAME: p-Hydroxybenzylglucosinolate
PRECURSORMZ: 424.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C14H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: WWBNBPSEKLOHJU-BXLHIMNRSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC2=CC=C(O)C=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 183.5036035
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
97	42
423	397
424	1000

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
431	32
576	476
577	1000

NAME: 1H-indole-3-carboxylic acid
PRECURSORMZ: 160.040402
PRECURSORTYPE: [M-H]-
FORMULA: C9H7NO2
Ontology: Indolecarboxylic acids and derivatives
INCHIKEY: KMAKOBLIOCQGJP-UHFFFAOYSA-N
SMILES: OC(=O)C1=CNC2=CC=CC=C12
RETENTIONTIME: 
CCS: 131.1429342
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
116	101
159	98
160	1000

NAME: Benzyl glucosinolate
PRECURSORMZ: 408.042847
PRECURSORTYPE: [M-H]-
FORMULA: C14H19NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: QQGLQYQXUKHWPX-BXLHIMNRSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 181.0655552
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
407	194
408	1000

NAME: 4-Methylsulfinylbutyl glucosinolate
PRECURSORMZ: 436.041133
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: GMMLNKINDDUDCF-RFOBZYEESA-N
SMILES: CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 184.6848416
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
372	44
435	332
436	1000

NAME: 3-(Methylsulfinyl)propylglucosinolate
PRECURSORMZ: 422.0254829
PRECURSORTYPE: [M-H]-
FORMULA: C11H21NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: PHYYADMVYQURSX-WWFIZPDBSA-N
SMILES: CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 181.1137206
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
421	187
422	1000

NAME: 4-Methylsulfinylbutyl glucosinolate
PRECURSORMZ: 436.041133
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: GMMLNKINDDUDCF-RFOBZYEESA-N
SMILES: CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 184.6848416
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
75	419
95	307
96	1000
97	540
177	66

NAME: Benzyl glucosinolate
PRECURSORMZ: 408.042847
PRECURSORTYPE: [M-H]-
FORMULA: C14H19NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: QQGLQYQXUKHWPX-BXLHIMNRSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 181.0655552
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
74	276
75	883
95	392
96	1000
97	562

NAME: 1H-indole-3-carboxylic acid
PRECURSORMZ: 160.040402
PRECURSORTYPE: [M-H]-
FORMULA: C9H7NO2
Ontology: Indolecarboxylic acids and derivatives
INCHIKEY: KMAKOBLIOCQGJP-UHFFFAOYSA-N
SMILES: OC(=O)C1=CNC2=CC=CC=C12
RETENTIONTIME: 
CCS: 131.1429342
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
115	59
116	1000

NAME: 2-Oxovaleric acid
PRECURSORMZ: 115.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C5H8O3
Ontology: Short-chain keto acids and derivatives
INCHIKEY: KDVFRMMRZOCFLS-UHFFFAOYSA-N
SMILES: CCCC(=O)C(O)=O
RETENTIONTIME: 
CCS: 125.2173603
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
114	63
115	1000

NAME: 2-Oxobutyric acid
PRECURSORMZ: 101.0244176
PRECURSORTYPE: [M-H]-
FORMULA: C4H6O3
Ontology: Short-chain keto acids and derivatives
INCHIKEY: TYEYBOSBBBHJIV-UHFFFAOYSA-N
SMILES: CCC(=O)C(O)=O
RETENTIONTIME: 
CCS: 123.1177901
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
100	105
101	1000

NAME: Gluconasturtiin
PRECURSORMZ: 422.0584971
PRECURSORTYPE: [M-H]-
FORMULA: C15H21NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: CKIJIGYDFNXSET-MFIRQCQASA-N
SMILES: OC[C@H]1O[C@@H](S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 185.6361785
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
74	88
75	738
80	38
95	171
96	1000
97	814

NAME: 1H-indole-3-carboxylic acid
PRECURSORMZ: 160.040402
PRECURSORTYPE: [M-H]-
FORMULA: C9H7NO2
Ontology: Indolecarboxylic acids and derivatives
INCHIKEY: KMAKOBLIOCQGJP-UHFFFAOYSA-N
SMILES: OC(=O)C1=CNC2=CC=CC=C12
RETENTIONTIME: 
CCS: 131.1429342
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
115	42
116	1000
160	89

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
285	137
430	368
431	520
432	176
575	88
576	454
577	1000

NAME: PHENATURIC ACID
PRECURSORMZ: 192.0666167
PRECURSORTYPE: [M-H]-
FORMULA: C10H11NO3
Ontology: N-acyl-alpha amino acids
INCHIKEY: UTYVDVLMYQPLQB-UHFFFAOYSA-N
SMILES: OC(=O)CN=C(O)CC1=CC=CC=C1
RETENTIONTIME: 
CCS: 142.9677605
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
74	1000

NAME: 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Hydroxycinnamic acids
INCHIKEY: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: OC(=O)\C=C\C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 132.7145287
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
118	74
119	1000
163	55

NAME: ETHYLMALONIC ACID
PRECURSORMZ: 131.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C5H8O4
Ontology: Branched fatty acids
INCHIKEY: UKFXDFUAPNAMPJ-UHFFFAOYSA-N
SMILES: CCC(C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 125.7912518
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
86	34
87	1000
130	84
131	547

NAME: Glyceric acid
PRECURSORMZ: 105.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C3H6O4
Ontology: Sugar acids and derivatives
INCHIKEY: RBNPOMFGQQGHHO-UWTATZPHSA-N
SMILES: OC[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 120.699586
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
104	74
105	1000

NAME: R-2-hydroxy-3-butenyl glucosinolate
PRECURSORMZ: 388.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: MYHSVHWQEVDFQT-QGHXNALESA-N
SMILES: OC[C@H]1OC(S\C(C[C@@H](O)C=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 176.0890932
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
74	199
75	1000
95	132
96	630
97	765
387	94
388	112

NAME: Quercetin-3-D-xyloside
PRECURSORMZ: 433.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: PZZRDJXEMZMZFD-DUYPVGENSA-N
SMILES: O[C@@H]1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 215.6517048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
298	57
299	407
300	1000
301	541
302	48
433	98

NAME: Benzyl glucosinolate
PRECURSORMZ: 408.042847
PRECURSORTYPE: [M-H]-
FORMULA: C14H19NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: QQGLQYQXUKHWPX-BXLHIMNRSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 181.0655552
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
75	367
95	117
96	1000
97	724
166	82
407	393
408	905

NAME: Gluconasturtiin
PRECURSORMZ: 422.0584971
PRECURSORTYPE: [M-H]-
FORMULA: C15H21NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: CKIJIGYDFNXSET-MFIRQCQASA-N
SMILES: OC[C@H]1O[C@@H](S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 185.6361785
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
421	88
422	1000

NAME: Gluconasturtiin
PRECURSORMZ: 422.0584971
PRECURSORTYPE: [M-H]-
FORMULA: C15H21NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: CKIJIGYDFNXSET-MFIRQCQASA-N
SMILES: OC[C@H]1O[C@@H](S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 185.6361785
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
75	186
80	35
96	379
97	663
420	40
421	315
422	1000

NAME: Sinapoyl malate
PRECURSORMZ: 339.0721556
PRECURSORTYPE: [M-H]-
FORMULA: C15H16O9
Ontology: Coumaric acids and derivatives
INCHIKEY: DUDGAPSRYCQPBG-UFFNRZRYSA-N
SMILES: COC1=CC(\C=C\C(=O)O[C@@H](CC(O)=O)C(O)=O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 175.5834671
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
133	109
149	1000
163	197
164	410

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
283	119
284	151
285	743
286	50
429	319
430	991
431	1000
432	409
576	145
577	333

NAME: Adenosine 3'-monophosphate
PRECURSORMZ: 346.0558083
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O7P
Ontology: Ribonucleoside 3'-phosphates
INCHIKEY: LNQVTSROQXJCDD-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 169.5964052
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
211	483
345	152
346	1000

NAME: 1-O-b-D-glucopyranosyl sinapate
PRECURSORMZ: 385.1140204
PRECURSORTYPE: [M-H]-
FORMULA: C17H22O10
Ontology: Hydroxycinnamic acid glycosides
INCHIKEY: XRKBRPFTFKKHEF-DGDBGZAXSA-N
SMILES: COC1=CC(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 186.3413523
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
384	139
385	1000

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
282	75
283	398
284	136
285	1000
286	85
428	50
429	84
430	351
431	307
432	55
577	41

NAME: Glyceric acid
PRECURSORMZ: 105.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C3H6O4
Ontology: Sugar acids and derivatives
INCHIKEY: RBNPOMFGQQGHHO-UWTATZPHSA-N
SMILES: OC[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 120.699586
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
104	55
105	1000

NAME: D-(+)-Melezitose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: QWIZNVHXZXRPDR-WSCXOGSTSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.2594522
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
179	43
323	99
502	282
503	1000

NAME: D-(+)-Raffinose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.4958187
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
88	30
89	104
119	80
161	46
178	129
179	1000
221	158
501	30
502	340
503	679

NAME: MALEIC ACID
PRECURSORMZ: 115.0036821
PRECURSORTYPE: [M-H]-
FORMULA: C4H4O4
Ontology: Dicarboxylic acids and derivatives
INCHIKEY: VZCYOOQTPOCHFL-UPHRSURJSA-N
SMILES: OC(=O)\C=C/C(O)=O
RETENTIONTIME: 
CCS: 121.1574639
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
70	100
71	494
114	318
115	1000

NAME: D-(+)-Melezitose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: QWIZNVHXZXRPDR-WSCXOGSTSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.2594522
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
59	50
71	100
88	112
89	1000
101	56
113	157
119	443
142	60
160	50
323	36

NAME: D-(+)-Melezitose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: QWIZNVHXZXRPDR-WSCXOGSTSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.2594522
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
502	154
503	1000

NAME: Galactinol Dihydrate
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: VCWMRQDBPZKXKG-SPBUTQSFSA-N
SMILES: OC[C@H]1O[C@H](OC2[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 173.6643073
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
340	85
341	1000

NAME: Prostaglandin E1
PRECURSORMZ: 353.2333477
PRECURSORTYPE: [M-H]-
FORMULA: C20H34O5
Ontology: Prostaglandins and related compounds
INCHIKEY: GMVPRGQOIOIIMI-DWKJAMRDSA-N
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
RETENTIONTIME: 
CCS: 192.3277313
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
317	197
335	82
352	36
353	1000

NAME: 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Hydroxycinnamic acids
INCHIKEY: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: OC(=O)\C=C\C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 132.7145287
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
119	92
162	152
163	1000

NAME: Zearalenone
PRECURSORMZ: 317.1394473
PRECURSORTYPE: [M-H]-
FORMULA: C18H22O5
Ontology: Zearalenones
INCHIKEY: MBMQEIFVQACCCH-QBODLPLBSA-N
SMILES: C[C@H]1CCCC(=O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1
RETENTIONTIME: 
CCS: 182.635361
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 13
57	41
129	101
130	242
131	551
147	73
159	214
160	133
174	48
175	365
187	51
315	173
316	335
317	1000

NAME: Benzyl glucosinolate
PRECURSORMZ: 408.042847
PRECURSORTYPE: [M-H]-
FORMULA: C14H19NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: QQGLQYQXUKHWPX-BXLHIMNRSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 181.0655552
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
74	111
75	966
80	102
95	277
96	1000
97	870
165	35
407	37
408	89

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
151	88
254	62
255	159
270	85
271	183
298	40
299	345
300	1000
301	456
302	105

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
300	45
301	60
446	242
447	1000

NAME: 3-(Methylsulfinyl)propylglucosinolate
PRECURSORMZ: 422.0254829
PRECURSORTYPE: [M-H]-
FORMULA: C11H21NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: PHYYADMVYQURSX-WWFIZPDBSA-N
SMILES: CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 181.1137206
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
358	36
421	266
422	1000

NAME: Citrulline
PRECURSORMZ: 174.0884148
PRECURSORTYPE: [M-H]-
FORMULA: C6H13N3O3
Ontology: L-alpha-amino acids
INCHIKEY: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: N[C@@H](CCCNC(O)=N)C(O)=O
RETENTIONTIME: 
CCS: 135.3693852
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
131	467
173	107
174	1000

NAME: Quercetin-3-D-xyloside
PRECURSORMZ: 433.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: PZZRDJXEMZMZFD-DUYPVGENSA-N
SMILES: O[C@@H]1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 215.6517048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
254	31
255	54
270	76
271	422
298	145
299	486
300	1000
301	364

NAME: 3-(Methylsulfinyl)propylglucosinolate
PRECURSORMZ: 422.0254829
PRECURSORTYPE: [M-H]-
FORMULA: C11H21NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: PHYYADMVYQURSX-WWFIZPDBSA-N
SMILES: CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 181.1137206
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
75	273
95	392
96	1000
97	826
196	53
357	64
421	72
422	252

NAME: 3-(Methylsulfinyl)propylglucosinolate
PRECURSORMZ: 422.0254829
PRECURSORTYPE: [M-H]-
FORMULA: C11H21NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: PHYYADMVYQURSX-WWFIZPDBSA-N
SMILES: CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 181.1137206
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
59	59
75	642
96	1000
97	516
195	56

NAME: Gluconasturtiin
PRECURSORMZ: 422.0584971
PRECURSORTYPE: [M-H]-
FORMULA: C15H21NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: CKIJIGYDFNXSET-MFIRQCQASA-N
SMILES: OC[C@H]1O[C@@H](S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 185.6361785
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
97	47
421	238
422	1000

NAME: Benzyl glucosinolate
PRECURSORMZ: 408.042847
PRECURSORTYPE: [M-H]-
FORMULA: C14H19NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: QQGLQYQXUKHWPX-BXLHIMNRSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 181.0655552
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
97	55
407	472
408	1000

NAME: Zearalenone
PRECURSORMZ: 317.1394473
PRECURSORTYPE: [M-H]-
FORMULA: C18H22O5
Ontology: Zearalenones
INCHIKEY: MBMQEIFVQACCCH-QBODLPLBSA-N
SMILES: C[C@H]1CCCC(=O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1
RETENTIONTIME: 
CCS: 182.635361
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
316	50
317	1000

NAME: 1-O-b-D-glucopyranosyl sinapate
PRECURSORMZ: 385.1140204
PRECURSORTYPE: [M-H]-
FORMULA: C17H22O10
Ontology: Hydroxycinnamic acid glycosides
INCHIKEY: XRKBRPFTFKKHEF-DGDBGZAXSA-N
SMILES: COC1=CC(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 186.3413523
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
204	109
205	1000
223	47

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
255	46
282	372
283	1000
284	596
285	918
286	214
428	49
429	60
430	244
431	221

NAME: Prostaglandin E1
PRECURSORMZ: 353.2333477
PRECURSORTYPE: [M-H]-
FORMULA: C20H34O5
Ontology: Prostaglandins and related compounds
INCHIKEY: GMVPRGQOIOIIMI-DWKJAMRDSA-N
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
RETENTIONTIME: 
CCS: 192.3277313
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
235	206
317	1000
318	93
335	93
336	37
353	50

NAME: Zearalenone
PRECURSORMZ: 317.1394473
PRECURSORTYPE: [M-H]-
FORMULA: C18H22O5
Ontology: Zearalenones
INCHIKEY: MBMQEIFVQACCCH-QBODLPLBSA-N
SMILES: C[C@H]1CCCC(=O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1
RETENTIONTIME: 
CCS: 182.635361
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
131	81
160	34
175	105
187	39
273	41
315	59
316	576
317	1000

NAME: Gentiobiose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: DLRVVLDZNNYCBX-LIZSDCNHSA-N
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 175.0019393
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
179	1000
221	189
251	108
341	343

NAME: p-Hydroxybenzylglucosinolate
PRECURSORMZ: 424.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C14H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: WWBNBPSEKLOHJU-BXLHIMNRSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC2=CC=C(O)C=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 183.5036035
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
423	180
424	1000

NAME: Quercetin-7-O-rhamnoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: QPHXPNUXTNHJOF-XNFUJFQVSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 229.3568295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
446	54
447	1000

NAME: Sinapoyl malate
PRECURSORMZ: 339.0721556
PRECURSORTYPE: [M-H]-
FORMULA: C15H16O9
Ontology: Coumaric acids and derivatives
INCHIKEY: DUDGAPSRYCQPBG-UFFNRZRYSA-N
SMILES: COC1=CC(\C=C\C(=O)O[C@@H](CC(O)=O)C(O)=O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 175.5834671
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
115	33
133	77
223	1000

NAME: Sinapoyl malate
PRECURSORMZ: 339.0721556
PRECURSORTYPE: [M-H]-
FORMULA: C15H16O9
Ontology: Coumaric acids and derivatives
INCHIKEY: DUDGAPSRYCQPBG-UFFNRZRYSA-N
SMILES: COC1=CC(\C=C\C(=O)O[C@@H](CC(O)=O)C(O)=O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 175.5834671
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
71	70
133	262
163	146
164	562
222	162
223	1000

NAME: 1-O-b-D-glucopyranosyl sinapate
PRECURSORMZ: 385.1140204
PRECURSORTYPE: [M-H]-
FORMULA: C17H22O10
Ontology: Hydroxycinnamic acid glycosides
INCHIKEY: XRKBRPFTFKKHEF-DGDBGZAXSA-N
SMILES: COC1=CC(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 186.3413523
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
205	1000
223	102
247	31
384	154
385	506

NAME: D-(+)-Raffinose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.4958187
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
179	119
501	32
502	301
503	1000

NAME: Sinapoyl malate
PRECURSORMZ: 339.0721556
PRECURSORTYPE: [M-H]-
FORMULA: C15H16O9
Ontology: Coumaric acids and derivatives
INCHIKEY: DUDGAPSRYCQPBG-UFFNRZRYSA-N
SMILES: COC1=CC(\C=C\C(=O)O[C@@H](CC(O)=O)C(O)=O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 175.5834671
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
222	74
223	1000
338	88
339	583

NAME: Sinapoyl malate
PRECURSORMZ: 339.0721556
PRECURSORTYPE: [M-H]-
FORMULA: C15H16O9
Ontology: Coumaric acids and derivatives
INCHIKEY: DUDGAPSRYCQPBG-UFFNRZRYSA-N
SMILES: COC1=CC(\C=C\C(=O)O[C@@H](CC(O)=O)C(O)=O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 175.5834671
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
71	123
115	105
148	92
149	541
163	135
164	1000
223	135

NAME: Prostaglandin E1
PRECURSORMZ: 353.2333477
PRECURSORTYPE: [M-H]-
FORMULA: C20H34O5
Ontology: Prostaglandins and related compounds
INCHIKEY: GMVPRGQOIOIIMI-DWKJAMRDSA-N
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
RETENTIONTIME: 
CCS: 192.3277313
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
235	435
273	85
316	234
317	1000

NAME: alpha-D-glucose-1-phosphate dipotassium salt dihydate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-GASJEMHNSA-N
SMILES: OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
258	93
259	1000

NAME: 1-O-b-D-glucopyranosyl sinapate
PRECURSORMZ: 385.1140204
PRECURSORTYPE: [M-H]-
FORMULA: C17H22O10
Ontology: Hydroxycinnamic acid glycosides
INCHIKEY: XRKBRPFTFKKHEF-DGDBGZAXSA-N
SMILES: COC1=CC(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 186.3413523
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
89	47
119	43
189	42
190	319
204	192
205	1000

NAME: 1-O-b-D-glucopyranosyl sinapate
PRECURSORMZ: 385.1140204
PRECURSORTYPE: [M-H]-
FORMULA: C17H22O10
Ontology: Hydroxycinnamic acid glycosides
INCHIKEY: XRKBRPFTFKKHEF-DGDBGZAXSA-N
SMILES: COC1=CC(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 186.3413523
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
190	1000

NAME: Mannose 1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-RWOPYEJCSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
79	228
96	482
97	1000
258	169
259	878

NAME: Mannose 1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-RWOPYEJCSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	37
79	110
96	50
97	1000

NAME: Mannose 1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-RWOPYEJCSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
258	175
259	1000

NAME: Galactinol Dihydrate
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: VCWMRQDBPZKXKG-SPBUTQSFSA-N
SMILES: OC[C@H]1O[C@H](OC2[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 173.6643073
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
89	93
119	63
179	146
340	167
341	1000

NAME: Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside
PRECURSORMZ: 888.232423
PRECURSORTYPE: [M-H]-
FORMULA: C41H45O22
Ontology: Anthocyanidin 3-O-6-p-coumaroyl glycosides
INCHIKEY: JSYDBTWJIIAZPU-NEVABJEQSA-O
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 315.0639107
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
725	212
726	56
886	252
887	1000
888	408

NAME: Galactinol Dihydrate
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: VCWMRQDBPZKXKG-SPBUTQSFSA-N
SMILES: OC[C@H]1O[C@H](OC2[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 173.6643073
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
88	33
89	158
161	110
179	222
340	297
341	1000

NAME: Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside
PRECURSORMZ: 888.232423
PRECURSORTYPE: [M-H]-
FORMULA: C41H45O22
Ontology: Anthocyanidin 3-O-6-p-coumaroyl glycosides
INCHIKEY: JSYDBTWJIIAZPU-NEVABJEQSA-O
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 315.0639107
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
886	218
887	820
888	1000

NAME: Daphnetin
PRECURSORMZ: 177.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C9H6O4
Ontology: 7,8-dihydroxycoumarins
INCHIKEY: ATEFPOUAMCWAQS-UHFFFAOYSA-N
SMILES: OC1=C(O)C2=C(C=CC(=O)O2)C=C1
RETENTIONTIME: 
CCS: 132.7052217
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
176	66
177	1000

NAME: Sodium Deoxycholate
PRECURSORMZ: 391.2853833
PRECURSORTYPE: [M-H]-
FORMULA: C24H40O4
Ontology: Dihydroxy bile acids, alcohols and derivatives
INCHIKEY: KXGVEGMKQFWNSR-OHAQSFBXSA-N
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)C12C
RETENTIONTIME: 
CCS: 198.9146199
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
390	78
391	1000

NAME: Glucuronate
PRECURSORMZ: 193.0353762
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O7
Ontology: Glucuronic acid derivatives
INCHIKEY: AEMOLEFTQBMNLQ-AQKNRBDQSA-N
SMILES: OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 132.9513007
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
192	96
193	1000

NAME: Quercetin-3,4'-O-di-beta-glucopyranoside
PRECURSORMZ: 625.141023
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O17
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RPVIQWDFJPYNJM-DEFKTLOSSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 246.2328397
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
624	261
625	1000

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
299	290
300	1000
301	829
302	61
446	384
447	777

NAME: Quercetin-3-D-xyloside
PRECURSORMZ: 433.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: PZZRDJXEMZMZFD-DUYPVGENSA-N
SMILES: O[C@@H]1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 215.6517048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
300	95
301	108
432	236
433	1000

NAME: Quercetin-3,4'-O-di-beta-glucopyranoside
PRECURSORMZ: 625.141023
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O17
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RPVIQWDFJPYNJM-DEFKTLOSSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 246.2328397
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
462	110
463	336
464	69
624	364
625	1000

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
446	133
447	1000

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
283	34
284	120
299	357
300	1000
301	628
302	80
447	99

NAME: E-3,4,5'-Trihydroxy-3'-glucopyranosylstilbene
PRECURSORMZ: 405.1191058
PRECURSORTYPE: [M-H]-
FORMULA: C20H22O9
Ontology: Stilbene glycosides
INCHIKEY: PERPNFLGJXUDDW-CUYWLFDKSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC(O)=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 191.7544671
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
242	141
243	1000
404	247
405	735

NAME: E-4,5'-dihydroxy-3-methoxy-3'-glucopyranosylstilbene
PRECURSORMZ: 419.1347559
PRECURSORTYPE: [M-H]-
FORMULA: C21H24O9
Ontology: Stilbene glycosides
INCHIKEY: KLPUXMNQDCUPNO-DXKBKAGUSA-N
SMILES: COC1=C(O)C=CC(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)=C1
RETENTIONTIME: 
CCS: 196.1800078
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
256	37
257	1000
258	53

NAME: E-3,4,5'-Trihydroxy-3'-glucopyranosylstilbene
PRECURSORMZ: 405.1191058
PRECURSORTYPE: [M-H]-
FORMULA: C20H22O9
Ontology: Stilbene glycosides
INCHIKEY: PERPNFLGJXUDDW-CUYWLFDKSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC(O)=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 191.7544671
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
201	50
241	48
242	449
243	1000

NAME: alpha-L-(-)-Fucose 1-phosphate bis(cyclohexylammonium) salt
PRECURSORMZ: 243.0275279
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O8P
Ontology: Monosaccharide phosphates
INCHIKEY: PTVXQARCLQPGIR-KGJVWPDLSA-N
SMILES: C[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 144.8244661
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	86
79	633
242	217
243	1000

NAME: alpha-L-(-)-Fucose 1-phosphate bis(cyclohexylammonium) salt
PRECURSORMZ: 243.0275279
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O8P
Ontology: Monosaccharide phosphates
INCHIKEY: PTVXQARCLQPGIR-KGJVWPDLSA-N
SMILES: C[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 144.8244661
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	195
79	1000
242	39
243	36

NAME: Mannose 1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-RWOPYEJCSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
79	1000
97	290

NAME: Quercetin-3,4'-O-di-beta-glucopyranoside
PRECURSORMZ: 625.141023
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O17
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RPVIQWDFJPYNJM-DEFKTLOSSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 246.2328397
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
300	221
301	537
462	472
463	1000
464	353
624	226
625	262

NAME: Galactinol Dihydrate
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: VCWMRQDBPZKXKG-SPBUTQSFSA-N
SMILES: OC[C@H]1O[C@H](OC2[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 173.6643073
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
340	64
341	1000

NAME: Scopoletin
PRECURSORMZ: 191.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C10H8O4
Ontology: 7-hydroxycoumarins
INCHIKEY: RODXRVNMMDRFIK-UHFFFAOYSA-N
SMILES: COC1=C(O)C=C2OC(=O)C=CC2=C1
RETENTIONTIME: 
CCS: 139.9525062
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
176	55
190	111
191	1000

NAME: Quercetin-3-D-xyloside
PRECURSORMZ: 433.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: PZZRDJXEMZMZFD-DUYPVGENSA-N
SMILES: O[C@@H]1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 215.6517048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
299	331
300	1000
301	538
302	45
432	242
433	382

NAME: Sodium Deoxycholate
PRECURSORMZ: 391.2853833
PRECURSORTYPE: [M-H]-
FORMULA: C24H40O4
Ontology: Dihydroxy bile acids, alcohols and derivatives
INCHIKEY: KXGVEGMKQFWNSR-OHAQSFBXSA-N
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)C12C
RETENTIONTIME: 
CCS: 198.9146199
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
345	72
389	71
390	335
391	1000

NAME: Uric acid
PRECURSORMZ: 167.0210635
PRECURSORTYPE: [M-H]-
FORMULA: C5H4N4O3
Ontology: Xanthines
INCHIKEY: LEHOTFFKMJEONL-UHFFFAOYSA-N
SMILES: OC1=NC2=C(N1)N=C(O)N=C2O
RETENTIONTIME: 
CCS: 129.7524843
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
166	182
167	1000

NAME: E-3,4,5'-Trihydroxy-3'-glucopyranosylstilbene
PRECURSORMZ: 405.1191058
PRECURSORTYPE: [M-H]-
FORMULA: C20H22O9
Ontology: Stilbene glycosides
INCHIKEY: PERPNFLGJXUDDW-CUYWLFDKSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC(O)=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 191.7544671
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
404	106
405	1000

NAME: Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside
PRECURSORMZ: 888.232423
PRECURSORTYPE: [M-H]-
FORMULA: C41H45O22
Ontology: Anthocyanidin 3-O-6-p-coumaroyl glycosides
INCHIKEY: JSYDBTWJIIAZPU-NEVABJEQSA-O
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 315.0639107
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
886	38
887	1000
888	818

NAME: Scopoletin
PRECURSORMZ: 191.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C10H8O4
Ontology: 7-hydroxycoumarins
INCHIKEY: RODXRVNMMDRFIK-UHFFFAOYSA-N
SMILES: COC1=C(O)C=C2OC(=O)C=CC2=C1
RETENTIONTIME: 
CCS: 139.9525062
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
175	265
176	1000
191	456

NAME: rosmarinic acid
PRECURSORMZ: 359.077241
PRECURSORTYPE: [M-H]-
FORMULA: C18H16O8
Ontology: Coumaric acids and derivatives
INCHIKEY: DOUMFZQKYFQNTF-GIZXNFQBSA-N
SMILES: OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 181.2276172
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
358	84
359	1000

NAME: rosmarinic acid
PRECURSORMZ: 359.077241
PRECURSORTYPE: [M-H]-
FORMULA: C18H16O8
Ontology: Coumaric acids and derivatives
INCHIKEY: DOUMFZQKYFQNTF-GIZXNFQBSA-N
SMILES: OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 181.2276172
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
160	101
161	1000
196	32
197	307
358	53
359	345

NAME: Canavanine
PRECURSORMZ: 175.0836638
PRECURSORTYPE: [M-H]-
FORMULA: C5H12N4O3
Ontology: L-alpha-amino acids
INCHIKEY: FSBIGDSBMBYOPN-VKHMYHEASA-N
SMILES: N[C@@H](CCONC(N)=N)C(O)=O
RETENTIONTIME: 
CCS: 135.0414103
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
118	73
174	58
175	1000

NAME: 6,7-DIHYDROXYCOUMARIN
PRECURSORMZ: 177.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C9H6O4
Ontology: 6,7-dihydroxycoumarins
INCHIKEY: ILEDWLMCKZNDJK-UHFFFAOYSA-N
SMILES: OC1=CC2=C(C=CC(=O)O2)C=C1O
RETENTIONTIME: 
CCS: 133.7248242
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
105	36
133	60
176	209
177	1000

NAME: Esculin
PRECURSORMZ: 339.0721556
PRECURSORTYPE: [M-H]-
FORMULA: C15H16O9
Ontology: Coumarin glycosides
INCHIKEY: XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 174.8050887
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
176	132
177	1000
338	206
339	720

NAME: Quercetin-3,4'-O-di-beta-glucopyranoside
PRECURSORMZ: 625.141023
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O17
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RPVIQWDFJPYNJM-DEFKTLOSSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 246.2328397
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
298	94
299	368
300	722
301	1000
302	167
462	100
463	104

NAME: Quercetin-3,4'-O-di-beta-glucopyranoside
PRECURSORMZ: 625.141023
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O17
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RPVIQWDFJPYNJM-DEFKTLOSSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 246.2328397
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
299	452
300	926
301	1000
462	276
463	493
464	154
624	69
625	70

NAME: 1-Kestose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: VAWYEUIPHLMNNF-OESPXIITSA-N
SMILES: OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.500721
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
502	130
503	1000

NAME: Quercetin-3,4'-O-di-beta-glucopyranoside
PRECURSORMZ: 625.141023
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O17
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RPVIQWDFJPYNJM-DEFKTLOSSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 246.2328397
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
301	266
462	413
463	1000
464	631
465	64
623	83
624	468
625	789

NAME: Esculin
PRECURSORMZ: 339.0721556
PRECURSORTYPE: [M-H]-
FORMULA: C15H16O9
Ontology: Coumarin glycosides
INCHIKEY: XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 174.8050887
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
133	34
175	49
176	515
177	1000

NAME: alpha-D-Galactose-1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
258	115
259	1000

NAME: 6,7-DIHYDROXYCOUMARIN
PRECURSORMZ: 177.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C9H6O4
Ontology: 6,7-dihydroxycoumarins
INCHIKEY: ILEDWLMCKZNDJK-UHFFFAOYSA-N
SMILES: OC1=CC2=C(C=CC(=O)O2)C=C1O
RETENTIONTIME: 
CCS: 133.7248242
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
176	124
177	1000

NAME: Daphnetin
PRECURSORMZ: 177.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C9H6O4
Ontology: 7,8-dihydroxycoumarins
INCHIKEY: ATEFPOUAMCWAQS-UHFFFAOYSA-N
SMILES: OC1=C(O)C2=C(C=CC(=O)O2)C=C1
RETENTIONTIME: 
CCS: 132.7052217
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
77	36
105	82
121	284
148	32
149	62
176	332
177	1000

NAME: Esculin
PRECURSORMZ: 339.0721556
PRECURSORTYPE: [M-H]-
FORMULA: C15H16O9
Ontology: Coumarin glycosides
INCHIKEY: XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 174.8050887
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
176	221
177	1000
339	71

NAME: Esculin
PRECURSORMZ: 339.0721556
PRECURSORTYPE: [M-H]-
FORMULA: C15H16O9
Ontology: Coumarin glycosides
INCHIKEY: XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 174.8050887
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
105	168
133	61
175	165
176	450
177	1000

NAME: Nystose Trihydrate
PRECURSORMZ: 665.2145819
PRECURSORTYPE: [M-H]-
FORMULA: C24H42O21
Ontology: Oligosaccharides
INCHIKEY: FLDFNEBHEXLZRX-DLQNOBSRSA-N
SMILES: OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 233.7912471
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
88	51
89	1000
101	74
112	50
113	194
118	62
119	120
143	70
161	38
178	46
179	342

NAME: alpha-D-Galactose-1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	139
79	1000

NAME: Catechin
PRECURSORMZ: 289.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C15H14O6
Ontology: Catechins
INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 167.2576758
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
288	190
289	1000

NAME: alpha-L-(-)-Fucose 1-phosphate bis(cyclohexylammonium) salt
PRECURSORMZ: 243.0275279
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O8P
Ontology: Monosaccharide phosphates
INCHIKEY: PTVXQARCLQPGIR-KGJVWPDLSA-N
SMILES: C[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 144.8244661
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
242	115
243	1000

NAME: E-3,4,5'-Trihydroxy-3'-glucopyranosylstilbene
PRECURSORMZ: 405.1191058
PRECURSORTYPE: [M-H]-
FORMULA: C20H22O9
Ontology: Stilbene glycosides
INCHIKEY: PERPNFLGJXUDDW-CUYWLFDKSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC(O)=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 191.7544671
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
242	136
243	1000
244	46
405	89

NAME: E-3,4,5'-Trihydroxy-3'-glucopyranosylstilbene
PRECURSORMZ: 405.1191058
PRECURSORTYPE: [M-H]-
FORMULA: C20H22O9
Ontology: Stilbene glycosides
INCHIKEY: PERPNFLGJXUDDW-CUYWLFDKSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC(O)=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 191.7544671
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
241	43
242	216
243	1000
244	38

NAME: E-4,5'-dihydroxy-3-methoxy-3'-glucopyranosylstilbene
PRECURSORMZ: 419.1347559
PRECURSORTYPE: [M-H]-
FORMULA: C21H24O9
Ontology: Stilbene glycosides
INCHIKEY: KLPUXMNQDCUPNO-DXKBKAGUSA-N
SMILES: COC1=C(O)C=CC(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)=C1
RETENTIONTIME: 
CCS: 196.1800078
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
256	86
257	1000
419	288

NAME: alpha-D-Galactose-1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
79	142
97	34
257	40
258	46
259	1000

NAME: E-4,5'-dihydroxy-3-methoxy-3'-glucopyranosylstilbene
PRECURSORMZ: 419.1347559
PRECURSORTYPE: [M-H]-
FORMULA: C21H24O9
Ontology: Stilbene glycosides
INCHIKEY: KLPUXMNQDCUPNO-DXKBKAGUSA-N
SMILES: COC1=C(O)C=CC(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)=C1
RETENTIONTIME: 
CCS: 196.1800078
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
257	261
418	74
419	1000

NAME: 2'-Deoxyguanosine 5'-monophosphate
PRECURSORMZ: 346.0558083
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O7P
Ontology: Purine 2'-deoxyribonucleoside monophosphates
INCHIKEY: LTFMZDNNPPEQNG-KVQBGUIXSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 170.380721
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
345	111
346	1000

NAME: Esculin
PRECURSORMZ: 339.0721556
PRECURSORTYPE: [M-H]-
FORMULA: C15H16O9
Ontology: Coumarin glycosides
INCHIKEY: XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 174.8050887
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
338	110
339	1000

NAME: Esculin
PRECURSORMZ: 339.0721556
PRECURSORTYPE: [M-H]-
FORMULA: C15H16O9
Ontology: Coumarin glycosides
INCHIKEY: XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 174.8050887
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
176	282
177	1000

NAME: Daphnetin
PRECURSORMZ: 177.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C9H6O4
Ontology: 7,8-dihydroxycoumarins
INCHIKEY: ATEFPOUAMCWAQS-UHFFFAOYSA-N
SMILES: OC1=C(O)C2=C(C=CC(=O)O2)C=C1
RETENTIONTIME: 
CCS: 132.7052217
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
175	32
176	218
177	1000

NAME: Sodium Deoxycholate
PRECURSORMZ: 391.2853833
PRECURSORTYPE: [M-H]-
FORMULA: C24H40O4
Ontology: Dihydroxy bile acids, alcohols and derivatives
INCHIKEY: KXGVEGMKQFWNSR-OHAQSFBXSA-N
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)C12C
RETENTIONTIME: 
CCS: 198.9146199
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
389	34
390	205
391	1000

NAME: 6,7-DIHYDROXYCOUMARIN
PRECURSORMZ: 177.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C9H6O4
Ontology: 6,7-dihydroxycoumarins
INCHIKEY: ILEDWLMCKZNDJK-UHFFFAOYSA-N
SMILES: OC1=CC2=C(C=CC(=O)O2)C=C1O
RETENTIONTIME: 
CCS: 133.7248242
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
104	39
105	116
107	32
133	198
174	49
175	38
176	363
177	1000

NAME: Sodium Deoxycholate
PRECURSORMZ: 391.2853833
PRECURSORTYPE: [M-H]-
FORMULA: C24H40O4
Ontology: Dihydroxy bile acids, alcohols and derivatives
INCHIKEY: KXGVEGMKQFWNSR-OHAQSFBXSA-N
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)C12C
RETENTIONTIME: 
CCS: 198.9146199
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
390	32
391	1000

NAME: Sodium Deoxycholate
PRECURSORMZ: 391.2853833
PRECURSORTYPE: [M-H]-
FORMULA: C24H40O4
Ontology: Dihydroxy bile acids, alcohols and derivatives
INCHIKEY: KXGVEGMKQFWNSR-OHAQSFBXSA-N
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)C12C
RETENTIONTIME: 
CCS: 198.9146199
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
343	74
345	252
387	31
388	41
389	62
390	412
391	1000

NAME: Stachyose n-Hydrate
PRECURSORMZ: 665.2145819
PRECURSORTYPE: [M-H]-
FORMULA: C24H42O21
Ontology: Oligosaccharides
INCHIKEY: UQZIYBXSHAGNOE-XNSRJBNMSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 226.6763869
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
89	304
101	74
118	31
119	105
125	37
178	42
179	519
382	94
383	1000
384	124

NAME: Stachyose n-Hydrate
PRECURSORMZ: 665.2145819
PRECURSORTYPE: [M-H]-
FORMULA: C24H42O21
Ontology: Oligosaccharides
INCHIKEY: UQZIYBXSHAGNOE-XNSRJBNMSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 226.6763869
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
664	368
665	1000

NAME: Nystose Trihydrate
PRECURSORMZ: 665.2145819
PRECURSORTYPE: [M-H]-
FORMULA: C24H42O21
Ontology: Oligosaccharides
INCHIKEY: FLDFNEBHEXLZRX-DLQNOBSRSA-N
SMILES: OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 233.7912471
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
485	76
663	83
664	503
665	961

NAME: Stachyose n-Hydrate
PRECURSORMZ: 665.2145819
PRECURSORTYPE: [M-H]-
FORMULA: C24H42O21
Ontology: Oligosaccharides
INCHIKEY: UQZIYBXSHAGNOE-XNSRJBNMSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 226.6763869
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
383	73
664	337
665	1000

NAME: 2'-Deoxyguanosine 5'-monophosphate
PRECURSORMZ: 346.0558083
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O7P
Ontology: Purine 2'-deoxyribonucleoside monophosphates
INCHIKEY: LTFMZDNNPPEQNG-KVQBGUIXSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 170.380721
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	66
79	285
345	342
346	1000

NAME: D-Arabitol
PRECURSORMZ: 151.061197
PRECURSORTYPE: [M-H]-
FORMULA: C5H12O5
Ontology: Sugar alcohols
INCHIKEY: HEBKCHPVOIAQTA-QWWZWVQMSA-N
SMILES: OC[C@@H](O)C(O)[C@H](O)CO
RETENTIONTIME: 
CCS: 126.7950934
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
150	65
151	1000

NAME: (+-)-Jasmonic acid
PRECURSORMZ: 209.1183179
PRECURSORTYPE: [M-H]-
FORMULA: C12H18O3
Ontology: Jasmonic acids
INCHIKEY: ZNJFBWYDHIGLCU-HWKXXFMVSA-N
SMILES: CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
RETENTIONTIME: 
CCS: 152.6786117
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
59	63
208	65
209	1000

NAME: Baclofen
PRECURSORMZ: 212.0483798
PRECURSORTYPE: [M-H]-
FORMULA: C10H12ClNO2
Ontology: Gamma amino acids and derivatives
INCHIKEY: KPYSYYIEGFHWSV-UHFFFAOYNA-N
SMILES: NCC(CC(O)=O)C1=CC=C(Cl)C=C1
RETENTIONTIME: 
CCS: 145.4701451
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
103.0551	88
139.032	780
151.03191	366
183.022	96
195.02029	56
195.817	80
197.8098	103
212.0479	1000

NAME: Citrate
PRECURSORMZ: 191.0197261
PRECURSORTYPE: [M-H]-
FORMULA: C6H8O7
Ontology: Tricarboxylic acids and derivatives
INCHIKEY: KRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 132.8436043
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 14
85.0298	301
86.1162	42
87.0081	402
102.948	117
111.0082	1000
129.01961	71
145.89149	143
146.8976	525
146.935	67
146.9581	42
162.892	567
173.0049	68
190.89349	73
191.0192	304

NAME: 16-Hydroxyhexadecanoic acid
PRECURSORMZ: 271.2278684
PRECURSORTYPE: [M-H]-
FORMULA: C16H32O3
Ontology: Long-chain fatty acids
INCHIKEY: UGAGPNKCDRTDHP-UHFFFAOYSA-N
SMILES: OCCCCCCCCCCCCCCCC(O)=O
RETENTIONTIME: 
CCS: 173.0013774
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
84.9378	88
128.92999	72
271.22729	1000

NAME: UDP-xylose
PRECURSORMZ: 535.0371801
PRECURSORTYPE: [M-H]-
FORMULA: C14H22N2O16P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: DQQDLYVHOTZLOR-WJCCNOJNSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)OC([C@@H]1O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 200.6079997
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
323	216
534	368
535	1000

NAME: N-6-(delta-2-Isopentenyl)adenosinehemihydrate
PRECURSORMZ: 334.1520777
PRECURSORTYPE: [M-H]-
FORMULA: C15H21N5O4
Ontology: Purine nucleosides
INCHIKEY: USVMJSALORZVDV-SDBHATRESA-N
SMILES: CC(C)=CCNC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 178.6400612
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
107.0363	92
133.0392	315
134.047	1000
202.1096	940
266.08969	161
334.15161	175

NAME: (-)-Shikimic acid
PRECURSORMZ: 173.0455469
PRECURSORTYPE: [M-H]-
FORMULA: C7H10O5
Ontology: Shikimic acids and derivatves
INCHIKEY: JXOHGGNKMLTUBP-HSUXUTPPSA-N
SMILES: O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 132.4589604
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
73.0301	287
83.05	152
93.0348	1000
99.045	126
111.0439	326
137.02361	256
155.03481	161
173.045	364

NAME: Xylitol
PRECURSORMZ: 151.061197
PRECURSORTYPE: [M-H]-
FORMULA: C5H12O5
Ontology: Sugar alcohols
INCHIKEY: HEBKCHPVOIAQTA-NGQZWQHPNA-N
SMILES: OC[C@H](O)C(O)[C@H](O)CO
RETENTIONTIME: 
CCS: 126.7950934
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
150	62
151	1000

NAME: 4-Hydroxy-3-methoxycinnamaldehyde
PRECURSORMZ: 177.0557177
PRECURSORTYPE: [M-H]-
FORMULA: C10H10O3
Ontology: Methoxyphenols
INCHIKEY: DKZBBWMURDFHNE-NSCUHMNNSA-N
SMILES: COC1=C(O)C=CC(\C=C\C=O)=C1
RETENTIONTIME: 
CCS: 137.548658
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
134.03751	60
162.0311	1000
177.05521	287

NAME: L-Iditol
PRECURSORMZ: 181.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C6H14O6
Ontology: Sugar alcohols
INCHIKEY: FBPFZTCFMRRESA-UNTFVMJOSA-N
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
RETENTIONTIME: 
CCS: 132.9250301
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
59.0149	124
71.015	353
73.0309	168
89.0242	131
101.0249	263
181.0712	1000

NAME: L-Glutamic acid
PRECURSORMZ: 146.0458813
PRECURSORTYPE: [M-H]-
FORMULA: C5H9NO4
Ontology: Glutamic acid and derivatives
INCHIKEY: WHUUTDBJXJRKMK-VKHMYHEASA-N
SMILES: N[C@@H](CCC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 126.6424926
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
102.0559	1000
128.03529	587
146.04539	667

NAME: 2'-Deoxyadenosine 5'-monophosphate
PRECURSORMZ: 330.0608937
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O6P
Ontology: Purine 2'-deoxyribonucleoside monophosphates
INCHIKEY: KHWCHTKSEGGWEX-RRKCRQDMSA-N
SMILES: NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)C2=NC=N1
RETENTIONTIME: 
CCS: 168.2815969
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
78.9595	1000
96.9692	291
134.04691	770
176.9959	155
195.00639	352
330.06039	688

NAME: Adenosine 5'-diphospho-glucose
PRECURSORMZ: 588.0749626
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O15P2
Ontology: Purine nucleotide sugars
INCHIKEY: WFPZSXYXPSUOPY-ROYWQJLOSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 211.9164196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
78.9601	723
96.9703	290
134.0475	137
158.92599	152
241.013	413
272.95929	66
320.9791	54
346.0571	877
408.01361	99
588.07452	1000

NAME: Creatine
PRECURSORMZ: 130.0622
PRECURSORTYPE: [M-H]-
FORMULA: C4H9N3O2
Ontology: Alpha amino acids and derivatives
INCHIKEY: CVSVTCORWBXHQV-UHFFFAOYSA-N
SMILES: CN(CC(O)=O)C(N)=N
RETENTIONTIME: 
CCS: 125.5637216
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
88.0423	1000
130.06171	51

NAME: DL-Cystathionine
PRECURSORMZ: 221.0601516
PRECURSORTYPE: [M-H]-
FORMULA: C7H14N2O4S
Ontology: L-cysteine-S-conjugates
INCHIKEY: ILRYLPWNYFXEMH-UHFFFAOYNA-N
SMILES: NC(CCSCC(N)C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 146.1815705
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
120.0122	686
134.0275	1000
220.86031	120
221.0596	732

NAME: 3'-Dephosphocoenzyme A
PRECURSORMZ: 686.1416029
PRECURSORTYPE: [M-H]-
FORMULA: C21H35N7O13P2S
Ontology: Purine ribonucleoside diphosphates
INCHIKEY: KDTSHFARGAKYJN-DRCCLKDXSA-N
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCS
RETENTIONTIME: 
CCS: 232.2920634
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78.9601	343
339.0802	236
419.04651	125
686.14111	1000

NAME: Cytidine-3',5'-cyclicmonophosphate
PRECURSORMZ: 304.0340102
PRECURSORTYPE: [M-H]-
FORMULA: C9H12N3O7P
Ontology: Pentose phosphates
INCHIKEY: WCPTXJJVVDAEMW-XVFCMESISA-N
SMILES: NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
RETENTIONTIME: 
CCS: 161.3457508
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
67.0318	63
78.9602	998
96.9704	208
110.0364	702
134.98579	51
192.9921	71
304.03351	1000

NAME: DL-beta-Hydroxybutyric acid
PRECURSORMZ: 103.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C4H8O3
Ontology: Beta hydroxy acids and derivatives
INCHIKEY: WHBMMWSBFZVSSR-UHFFFAOYNA-N
SMILES: CC(O)CC(O)=O
RETENTIONTIME: 
CCS: 124.257148
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
59.0141	519
103.0395	1000

NAME: Guanosine 5'-diphosphate-D-mannose
PRECURSORMZ: 604.0698772
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O16P2
Ontology: Purine nucleotide sugars
INCHIKEY: MVMSCBBUIHUTGJ-GDJBGNAASA-N
SMILES: NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 213.8043166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
78.9602	420
150.0425	171
158.9259	318
344.04199	146
424.00851	221
442.01849	191
604.06927	1000

NAME: CAFFEIC ACID
PRECURSORMZ: 179.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O4
Ontology: Hydroxycinnamic acids
INCHIKEY: QAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES: OC(=O)\C=C\C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 135.5545604
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
134.0369	151
135.04469	1000
179.0345	317

NAME: Cytidine-5'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: IERHLVCPSMICTF-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 164.5825902
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78.9599	1000
96.9699	525
138.98	75
322.04401	604

NAME: Cytidine 5'-diphosphocholine
PRECURSORMZ: 487.1000552
PRECURSORTYPE: [M-H]-
FORMULA: C14H26N4O11P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: RZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES: C[N+](C)(C)CCOP(O)(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 204.5566326
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
78.9602	670
96.9698	228
110.0359	322
110.9853	128
122.9853	251
304.03531	558
336.0625	157
428.0264	1000
487.09949	200

NAME: D-Ribulose-5-phosphate
PRECURSORMZ: 229.0118778
PRECURSORTYPE: [M-H]-
FORMULA: C5H11O8P
Ontology: Pentose phosphates
INCHIKEY: FNZLKVNUWIIPSJ-UHNVWZDZSA-N
SMILES: OCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 140.1245624
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78.959	811
96.9677	1000
229.0114	206

NAME: GUANINE
PRECURSORMZ: 150.0421333
PRECURSORTYPE: [M-H]-
FORMULA: C5H5N5O
Ontology: Purines and purine derivatives
INCHIKEY: UYTPUPDQBNUYGX-UHFFFAOYSA-N
SMILES: OC1=NC(=N)NC2=C1N=CN2
RETENTIONTIME: 
CCS: 126.3124371
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
66.01	108
108.02	187
133.0153	1000
150.0416	570

NAME: Gibberellin A4
PRECURSORMZ: 331.1550974
PRECURSORTYPE: [M-H]-
FORMULA: C19H24O5
Ontology: C19-gibberellin 6-carboxylic acids
INCHIKEY: RSQSQJNRHICNNH-WTVOOMFRSA-N
SMILES: CC12[C@H]3[C@H](C(O)=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)C(=C)C5
RETENTIONTIME: 
CCS: 182.5753534
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
73.0315	54
213.131	166
225.1675	157
243.1787	194
257.1217	177
269.15811	145
287.16931	162
313.1489	71
331.1546	1000

NAME: Inosine
PRECURSORMZ: 267.073493
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O5
Ontology: Purine nucleosides
INCHIKEY: UGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 158.4532116
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
92.0259	113
108.0207	160
135.03101	1000
267.073	387

NAME: Guanosine 5'-monophosphate
PRECURSORMZ: 362.0507229
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 172.3660334
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
78.9597	1000
96.9699	164
133.01489	102
150.0415	114
211.0005	231
362.0502	560

NAME: Guanosine-5'-diphosphoglucose sodium salt
PRECURSORMZ: 604.0698772
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O16P2
Ontology: Purine nucleotide sugars
INCHIKEY: MVMSCBBUIHUTGJ-RNRAZWHGSA-N
SMILES: NC1=NC(=O)C2=C(N1)N(C=N2)C1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 213.8043166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
78.9601	808
96.9701	146
158.9257	131
211.0018	156
241.0127	187
362.052	827
424.00931	108
604.06927	1000

NAME: Guanosine 5'-diphospho-beta-L-fucose
PRECURSORMZ: 588.0749626
PRECURSORTYPE: [M-H]-
FORMULA: C16H25N5O15P2
Ontology: Purine nucleotide sugars
INCHIKEY: LQEBEXMHBLQMDB-JGQUBWHWSA-N
SMILES: C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(N)=NC3=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 212.8009891
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
78.9599	503
150.0423	221
158.92551	364
272.95831	69
304.9841	73
344.04031	194
362.05231	119
424.00781	198
442.01749	304
588.07452	1000

NAME: Oxidized glutathione
PRECURSORMZ: 611.1446863
PRECURSORTYPE: [M-H]-
FORMULA: C20H32N6O12S2
Ontology: Peptides
INCHIKEY: YPZRWBKMTBYPTK-BJDJZHNGSA-N
SMILES: N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 217.1958453
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 14
74.0261	74
99.0567	77
128.03551	318
143.04649	467
160.0079	128
179.04649	129
210.0891	117
254.0793	170
272.09052	312
288.06741	58
304.06219	93
306.07809	728
338.05139	93
611.14423	1000

NAME: Inosine-5'-monophosphate
PRECURSORMZ: 347.0398239
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N4O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 169.4577825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
78.9602	1000
92.026	132
96.9704	496
135.03149	361
150.9805	56
211.00211	89
347.03931	639

NAME: Hypotaurine
PRECURSORMZ: 108.0124731
PRECURSORTYPE: [M-H]-
FORMULA: C2H7NO2S
Ontology: Sulfinic acids
INCHIKEY: VVIUBCNYACGLLV-UHFFFAOYNA-N
SMILES: NCCS(O)=O
RETENTIONTIME: 
CCS: 129.4819487
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
63.9627	1000
64.9719	262
108.0119	502

NAME: BETA-INDOLEACETIC ACID
PRECURSORMZ: 174.056052
PRECURSORTYPE: [M-H]-
FORMULA: C10H9NO2
Ontology: Indole-3-acetic acid derivatives
INCHIKEY: SEOVTRFCIGRIMH-UHFFFAOYSA-N
SMILES: OC(=O)CC1=CNC2=CC=CC=C12
RETENTIONTIME: 
CCS: 137.0797376
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
128.0507	173
130.06641	1000
143.8976	89
174.0555	388

NAME: Isobutyryl coenzyme A (C4:0) lithium salt
PRECURSORMZ: 836.1497986
PRECURSORTYPE: [M-H]-
FORMULA: C25H42N7O17P3S
Ontology: Acyl CoAs
INCHIKEY: AEWHYWSPVRZHCT-NNYIDDMCSA-N
SMILES: CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
RETENTIONTIME: 
CCS: 251.4005735
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 28
78.9632	100
96.9738	35
134.05589	60
158.9269	192
270.9769	52
272.9516	80
272.97409	58
328.0481	216
339.095	48
346.05731	49
408.01581	1000
409.12961	200
410.42609	48
426.026	520
427.14331	44
471.09619	54
487.98318	51
489.09189	624
489.1806	37
507.10709	225
510.0907	50
701.08911	80
701.1203	70
738.17249	82
756.18378	447
756.28741	53
818.1687	97
836.14929	937

NAME: L-Methionine sulfone
PRECURSORMZ: 180.0336025
PRECURSORTYPE: [M-H]-
FORMULA: C5H11NO4S
Ontology: L-alpha-amino acids
INCHIKEY: UCUNFLYVYCGDHP-BYPYZUCNSA-N
SMILES: CS(=O)(=O)CC[C@H](N)C(O)=O
RETENTIONTIME: 
CCS: 139.7017452
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
63.964	121
78.9865	1000
180.0331	185

NAME: Glycyrrhizate
PRECURSORMZ: 821.3965094
PRECURSORTYPE: [M-H]-
FORMULA: C42H62O16
Ontology: Triterpene saponins
INCHIKEY: LPLVUJXQOOQHMX-QWBHMCJMSA-N
SMILES: CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 244.1261022
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
113.0251	116
193.0363	95
351.05859	217
821.396	1000

NAME: L-Arginine
PRECURSORMZ: 173.1043992
PRECURSORTYPE: [M-H]-
FORMULA: C6H14N4O2
Ontology: L-alpha-amino acids
INCHIKEY: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: N[C@@H](CCCNC(N)=N)C(O)=O
RETENTIONTIME: 
CCS: 135.8360956
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
131.0817	1000
173.1039	177

NAME: Norvaline
PRECURSORMZ: 116.0717021
PRECURSORTYPE: [M-H]-
FORMULA: C5H11NO2
Ontology: L-alpha-amino acids
INCHIKEY: SNDPXSYFESPGGJ-BYPYZUCNSA-N
SMILES: CCC[C@H](N)C(O)=O
RETENTIONTIME: 
CCS: 125.2216056
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
115.9259	25
116.0712	1000

NAME: L-Norleucine
PRECURSORMZ: 130.0873522
PRECURSORTYPE: [M-H]-
FORMULA: C6H13NO2
Ontology: L-alpha-amino acids
INCHIKEY: LRQKBLKVPFOOQJ-YFKPBYRVSA-N
SMILES: CCCC[C@H](N)C(O)=O
RETENTIONTIME: 
CCS: 128.3546718
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
84.0828	13
130.08681	1000
130.26711	12

NAME: L-Homocarnosine
PRECURSORMZ: 239.1149639
PRECURSORTYPE: [M-H]-
FORMULA: C10H16N4O3
Ontology: Hybrid peptides
INCHIKEY: CCLQKVKJOGVQLU-UHFFFAOYNA-N
SMILES: NCCCC(=O)NC(CC1=CN=CN1)C(O)=O
RETENTIONTIME: 
CCS: 154.8112732
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
81.0465	137
110.0723	1000
154.06171	762
239.1144	713

NAME: Maltotriose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: FYGDTMLNYKFZSV-DZOUCCHMSA-N
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.2509152
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 25
59.0152	124
71.0154	317
73.0307	328
81.035	42
83.0141	79
85.0294	72
87.0099	41
89.0252	205
97.0303	301
101.0247	594
113.0264	181
115.0403	83
119.0352	108
125.0227	38
143.0372	118
161.0462	1000
179.05659	392
221.0674	316
263.08191	85
281.08939	68
341.10959	183
383.1235	261
425.1311	64
443.1507	44
503.16119	37

NAME: PARA NITRO PHENOL
PRECURSORMZ: 138.0196665
PRECURSORTYPE: [M-H]-
FORMULA: C6H5NO3
Ontology: Nitrophenols
INCHIKEY: BTJIUGUIPKRLHP-UHFFFAOYSA-N
SMILES: OC1=CC=C(C=C1)N(=O)=O
RETENTIONTIME: 
CCS: 122.0965547
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
92.0285	59
108.0228	573
138.0191	1000

NAME: N-Formyl-L-Methionine
PRECURSORMZ: 176.0386879
PRECURSORTYPE: [M-H]-
FORMULA: C6H11NO3S
Ontology: Methionine and derivatives
INCHIKEY: PYUSHNKNPOHWEZ-YFKPBYRVSA-N
SMILES: CSCC[C@H](NC=O)C(O)=O
RETENTIONTIME: 
CCS: 138.3984365
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
84.0466	208
98.025	776
128.0352	817
176.03819	1000

NAME: TRANS-ORTHO-COUMARIC ACID
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Hydroxycinnamic acids
INCHIKEY: PMOWTIHVNWZYFI-AATRIKPKSA-N
SMILES: OC(=O)\C=C\C1=CC=CC=C1O
RETENTIONTIME: 
CCS: 131.5885777
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
119.0501	431
162.8392	1000

NAME: Sucrose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: CZMRCDWAGMRECN-UGDNZRGBSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 174.5740712
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
59.0153	418
71.0149	801
85.0298	99
89.0247	688
101.0245	569
113.0244	335
119.035	232
131.03481	65
143.03439	96
161.0453	135
179.0558	490
341.1084	1000

NAME: 1-Aminocyclopropane-1-carboxylate
PRECURSORMZ: 100.040402
PRECURSORTYPE: [M-H]-
FORMULA: C4H7NO2
Ontology: Alpha amino acids
INCHIKEY: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
SMILES: NC1(CC1)C(O)=O
RETENTIONTIME: 
CCS: 117.4746919
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
99.9251	131
100.0399	1000

NAME: L-LEUCINE
PRECURSORMZ: 130.0873522
PRECURSORTYPE: [M-H]-
FORMULA: C6H13NO2
Ontology: Leucine and derivatives
INCHIKEY: ROHFNLRQFUQHCH-YFKPBYRVSA-N
SMILES: CC(C)C[C@H](N)C(O)=O
RETENTIONTIME: 
CCS: 130.0300381
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
84.083	11
130.08681	1000

NAME: His
PRECURSORMZ: 154.0622
PRECURSORTYPE: [M-H]-
FORMULA: C6H9N3O2
Ontology: Histidine and derivatives
INCHIKEY: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: N[C@@H](CC1=CN=CN1)C(O)=O
RETENTIONTIME: 
CCS: 129.4644498
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
72.0108	52
80.0388	82
81.0462	78
93.0461	447
108.0567	49
110.0719	122
136.05099	87
137.0352	311
154.06171	1000

NAME: D-(+)-Galacturonic acid
PRECURSORMZ: 193.0353762
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O7
Ontology: Glucuronic acid derivatives
INCHIKEY: AEMOLEFTQBMNLQ-YMDCURPLSA-N
SMILES: OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 132.9513007
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 13
59.0154	396
71.0147	948
72.9936	1000
73.0306	266
85.0297	663
89.0245	329
95.0132	112
101.0242	344
103.0036	275
113.0243	912
131.0351	246
133.0132	145
193.0349	588

NAME: Pyridoxamine
PRECURSORMZ: 167.0826011
PRECURSORTYPE: [M-H]-
FORMULA: C8H12N2O2
Ontology: Pyridoxamine 5'-phosphates
INCHIKEY: NHZMQXZHNVQTQA-UHFFFAOYSA-N
SMILES: CC1=C(O)C(CN)=C(CO)C=N1
RETENTIONTIME: 
CCS: 135.1980712
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
107.0363	70
108.0441	283
121.0527	345
122.0598	329
135.0582	84
137.0712	239
138.056	127
147.0544	110
150.05589	182
151.00861	62
166.83521	245
167.08211	1000

NAME: 3-FORMYLINDOLE
PRECURSORMZ: 144.0454873
PRECURSORTYPE: [M-H]-
FORMULA: C9H7NO
Ontology: Indoles
INCHIKEY: OLNJUISKUQQNIM-UHFFFAOYSA-N
SMILES: O=CC1=CNC2=CC=CC=C12
RETENTIONTIME: 
CCS: 128.1238663
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
115.0437	38
116.0507	25
126.0357	25
144.045	1000

NAME: 2-METHYLLACTIC ACID
PRECURSORMZ: 103.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C4H8O3
Ontology: Alpha hydroxy acids and derivatives
INCHIKEY: BWLBGMIXKSTLSX-UHFFFAOYSA-N
SMILES: CC(C)(O)C(O)=O
RETENTIONTIME: 
CCS: 123.5161787
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
57.0356	75
85.0273	11
103.0395	1000
103.2074	10

NAME: CITRACONIC ACID
PRECURSORMZ: 129.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C5H6O4
Ontology: Methyl-branched fatty acids
INCHIKEY: HNEGQIOMVPPMNR-IHWYPQMZSA-N
SMILES: C\C(=C\C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 123.7364894
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
85.0291	1000
129.0188	161

NAME: 3-FORMYLINDOLE
PRECURSORMZ: 144.0454873
PRECURSORTYPE: [M-H]-
FORMULA: C9H7NO
Ontology: Indoles
INCHIKEY: OLNJUISKUQQNIM-UHFFFAOYSA-N
SMILES: O=CC1=CNC2=CC=CC=C12
RETENTIONTIME: 
CCS: 128.1238663
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
65.9998	75
114.0349	151
115.042	936
116.0507	218
117.0346	53
126.0354	293
142.0314	93
144.045	1000

NAME: trans-Cinnamate
PRECURSORMZ: 147.045153
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O2
Ontology: Cinnamic acids
INCHIKEY: WBYWAXJHAXSJNI-VOTSOKGWSA-N
SMILES: OC(=O)\C=C\C1=CC=CC=C1
RETENTIONTIME: 
CCS: 128.5647496
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
102.9346	186
103.0548	1000
145.888	108
146.89729	566
147.0446	631

NAME: Leupeptin hemisulfate salt
PRECURSORMZ: 425.2881772
PRECURSORTYPE: [M-H]-
FORMULA: C20H38N6O4
Ontology: Dipeptides
INCHIKEY: GDBQQVLCIARPGH-CGZBRXJRSA-N
SMILES: CC(C)C[C@H](NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O
RETENTIONTIME: 
CCS: 200.6528268
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
129.1033	118
228.1725	135
341.25659	134
383.2702	289
425.2876	1000

NAME: D-Glucosamine-6-phosphate
PRECURSORMZ: 258.0384269
PRECURSORTYPE: [M-H]-
FORMULA: C6H14NO8P
Ontology: Hexose phosphates
INCHIKEY: XHMJOUIAFHJHBW-UKFBFLRUSA-N
SMILES: N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.7582167
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78.9596	690
96.9694	1000
199.0013	114
258.0379	246

NAME: 2-Aminoethylphosphonate
PRECURSORMZ: 124.0169036
PRECURSORTYPE: [M-H]-
FORMULA: C2H8NO3P
Ontology: Organic phosphonic acids
INCHIKEY: QQVDJLLNRSOCEL-UHFFFAOYSA-N
SMILES: NCCP(O)(O)=O
RETENTIONTIME: 
CCS: 123.9824609
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78.9595	778
79.9672	55
106.9891	82
124.0164	1000

NAME: 2-Deoxyribose 5'-phosphate
PRECURSORMZ: 213.0169632
PRECURSORTYPE: [M-H]-
FORMULA: C5H11O7P
Ontology: Pentose phosphates
INCHIKEY: KKZFLSZAWCYPOC-PYHARJCCSA-N
SMILES: OC1C[C@H](O)[C@@H](COP(O)(O)=O)O1
RETENTIONTIME: 
CCS: 138.1910443
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78.9596	588
96.9694	1000
213.0164	165

NAME: Leu-Leu-Tyr
PRECURSORMZ: 406.2347447
PRECURSORTYPE: [M-H]-
FORMULA: C21H33N3O5
Ontology: Peptides
INCHIKEY: UCNNZELZXFXXJQ-BZSNNMDCSA-N
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
RETENTIONTIME: 
CCS: 195.1555953
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
119.0512	124
129.1039	290
180.06731	492
225.162	141
242.189	263
362.24799	154
406.23419	1000

NAME: 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOIC ACID
PRECURSORMZ: 223.061197
PRECURSORTYPE: [M-H]-
FORMULA: C11H12O5
Ontology: Hydroxycinnamic acids
INCHIKEY: PCMORTLOPMLEFB-ONEGZZNKSA-N
SMILES: COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 148.2422518
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 13
75.0022	223
93.048	520
121.0467	666
135.06329	97
149.0435	986
163.0625	134
164.0708	808
165.0419	124
179.0961	124
193.0406	523
208.06689	643
223.0607	1000
223.0901	665

NAME: 3'-Dephosphocoenzyme A
PRECURSORMZ: 686.1416029
PRECURSORTYPE: [M-H]-
FORMULA: C21H35N7O13P2S
Ontology: Purine ribonucleoside diphosphates
INCHIKEY: KDTSHFARGAKYJN-DRCCLKDXSA-N
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCS
RETENTIONTIME: 
CCS: 232.2920634
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
78.9599	644
96.9698	151
272.9574	241
339.0795	1000
346.05679	552
357.09021	307
408.01208	595
419.0459	725
686.14111	507

NAME: Inosine-5'-diphosphate
PRECURSORMZ: 427.0061548
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N4O11P2
Ontology: Purine ribonucleoside diphosphates
INCHIKEY: JPXZQMKKFWMMGK-KQYNXXCUSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC=NC2=O
RETENTIONTIME: 
CCS: 179.420353
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
78.9602	989
92.0267	66
96.9711	67
135.032	908
158.9256	879
272.95831	101
329.02899	311
369.02521	75
408.99139	128
427.00562	1000

NAME: Cytidine
PRECURSORMZ: 242.078244
PRECURSORTYPE: [M-H]-
FORMULA: C9H13N3O5
Ontology: Pyrimidine nucleosides
INCHIKEY: UHDGCWIWMRVCDJ-XVFCMESISA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 152.5274112
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
81.0464	220
109.0402	1000
110.0367	92
152.045	102
242.0777	411

NAME: O-Phosphoserine
PRECURSORMZ: 184.0016475
PRECURSORTYPE: [M-H]-
FORMULA: C3H8NO6P
Ontology: L-alpha-amino acids
INCHIKEY: BZQFBWGGLXLEPQ-REOHCLBHSA-N
SMILES: N[C@@H](COP(O)(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 130.590126
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78.9598	469
96.9693	1000
184.0011	88

NAME: D-Ribose 5-phosphate
PRECURSORMZ: 229.0118778
PRECURSORTYPE: [M-H]-
FORMULA: C5H11O8P
Ontology: Pentose phosphates
INCHIKEY: KTVPXOYAKDPRHY-SOOFDHNKSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 140.0709074
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78.9596	678
96.9695	1000
138.9801	130
229.0114	139

NAME: Mannose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78.9602	615
96.9699	1000
259.02191	180

NAME: Adenosine 5'-monophosphate
PRECURSORMZ: 346.0558083
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O7P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 170.2284352
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78.9598	1000
96.9698	379
134.047	299
346.0553	668

NAME: Isoguvacine
PRECURSORMZ: 126.056052
PRECURSORTYPE: [M-H]-
FORMULA: C6H9NO2
Ontology: Hydropyridines
INCHIKEY: KRVDMABBKYMBHG-UHFFFAOYSA-N
SMILES: OC(=O)C1=CCNCC1
RETENTIONTIME: 
CCS: 125.0670109
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
97.0296	146
126.0555	1000

NAME: Cytidine-5'-diphosphate
PRECURSORMZ: 402.0109058
PRECURSORTYPE: [M-H]-
FORMULA: C9H15N3O11P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: ZWIADYZPOWUWEW-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 175.4100076
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
78.9594	1000
110.0355	162
158.9241	566
304.03049	108
383.9996	156
402.01041	821

NAME: Adenosine
PRECURSORMZ: 266.0894774
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N5O4
Ontology: Purine nucleosides
INCHIKEY: OIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 159.1971274
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
107.0358	128
134.04671	1000
266.08899	159

NAME: 2'-Deoxyuridine-5'-monophosphate
PRECURSORMZ: 307.0336759
PRECURSORTYPE: [M-H]-
FORMULA: C9H13N2O8P
Ontology: Pyrimidine 2'-deoxyribonucleoside monophosphates
INCHIKEY: JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 161.7854322
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
78.9598	1000
96.9696	326
111.0199	628
176.99541	159
195.00591	526
307.03311	564

NAME: ORTH0-AMINOBENZOIC ACID
PRECURSORMZ: 136.040402
PRECURSORTYPE: [M-H]-
FORMULA: C7H7NO2
Ontology: Aminobenzoic acids
INCHIKEY: RWZYAGGXGHYGMB-UHFFFAOYSA-N
SMILES: NC1=CC=CC=C1C(O)=O
RETENTIONTIME: 
CCS: 124.4120246
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
92.0509	1000
136.0399	339

NAME: 2'-Deoxycytidine
PRECURSORMZ: 226.0833294
PRECURSORTYPE: [M-H]-
FORMULA: C9H13N3O4
Ontology: Pyrimidine 2'-deoxyribonucleosides
INCHIKEY: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 150.26497
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
66.0362	155
93.0472	1000
135.0583	152
209.9796	120
226.0144	143
226.08279	240

NAME: Isonicotinate
PRECURSORMZ: 122.0247519
PRECURSORTYPE: [M-H]-
FORMULA: C6H5NO2
Ontology: Pyridinecarboxylic acids
INCHIKEY: TWBYWOBDOCUKOW-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC=NC=C1
RETENTIONTIME: 
CCS: 121.0448239
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78.0353	1000
122.0242	438

NAME: L-(-)-Phenylalanine
PRECURSORMZ: 164.0717021
PRECURSORTYPE: [M-H]-
FORMULA: C9H11NO2
Ontology: Phenylalanine and derivatives
INCHIKEY: COLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES: N[C@@H](CC1=CC=CC=C1)C(O)=O
RETENTIONTIME: 
CCS: 135.2474301
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
72.0099	253
91.0555	53
103.0554	400
147.0448	1000
164.0712	917

NAME: Adenine
PRECURSORMZ: 134.0472187
PRECURSORTYPE: [M-H]-
FORMULA: C5H5N5
Ontology: 6-aminopurines
INCHIKEY: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: NC1=C2N=CN=C2NC=N1
RETENTIONTIME: 
CCS: 122.1769505
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
64.0102	69
65.0154	377
68.027	83
90.0129	90
92.0258	748
106.0312	64
107.0373	1000
134.04671	784

NAME: NICOTINIC ACID
PRECURSORMZ: 122.0247519
PRECURSORTYPE: [M-H]-
FORMULA: C6H5NO2
Ontology: Pyridinecarboxylic acids
INCHIKEY: PVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES: OC(=O)C1=CN=CC=C1
RETENTIONTIME: 
CCS: 121.0448239
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78.0353	1000
122.0242	376

NAME: Guanosine
PRECURSORMZ: 282.084392
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N5O5
Ontology: Purine nucleosides
INCHIKEY: NYHBQMYGNKIUIF-UUOKFMHZSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 161.5378727
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
108.0201	208
133.0154	373
150.0415	1000
282.08389	341

NAME: 1,2-BENZENEDIOL
PRECURSORMZ: 109.0295029
PRECURSORTYPE: [M-H]-
FORMULA: C6H6O2
Ontology: Catechols
INCHIKEY: YCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES: OC1=CC=CC=C1O
RETENTIONTIME: 
CCS: 117.450125
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
91.0189	30
108.0217	156
109.029	1000

NAME: 4',5,7-TRIHYDROXYFLAVONOL
PRECURSORMZ: 285.0404615
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O6
Ontology: Flavonols
INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N
SMILES: OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 163.4159869
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
64.9965	57
93.023	84
97.0178	74
119.0343	1000
164.9985	487
285.03989	422

NAME: Apigenin
PRECURSORMZ: 269.0455469
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O5
Ontology: Flavones
INCHIKEY: KZNIFHPLKGYRTM-UHFFFAOYSA-N
SMILES: OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 160.6521993
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
117.0346	411
151.0032	122
269.04501	1000

NAME: Uridine
PRECURSORMZ: 243.0622596
PRECURSORTYPE: [M-H]-
FORMULA: C9H12N2O6
Ontology: Pyrimidine nucleosides
INCHIKEY: DRTQHJPVMGBUCF-XVFCMESISA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 151.8583657
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
82.0307	298
110.0247	1000
140.0354	124
152.035	196
200.0564	472
243.06171	617

NAME: Uridine 5'-diphosphate
PRECURSORMZ: 402.9949214
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N2O12P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: XCCTYIAWTASOJW-XVFCMESISA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 174.4795701
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
78.9599	1000
111.0196	433
158.9254	865
272.95779	154
305.02219	142
402.99438	881

NAME: Uridine 5'-diphospho-D-glucose
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 14
78.9606	731
96.9708	455
111.0213	114
138.98129	60
150.98109	54
158.9265	227
211.0032	114
241.0141	204
272.95969	101
280.026	62
320.98209	61
323.03079	1000
384.98761	100
565.04718	883

NAME: 3 5 7-trihydroxy-4'-methoxyflavone
PRECURSORMZ: 299.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O6
Ontology: Flavonols
INCHIKEY: SQFSKOYWJBQGKQ-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 168.79172
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
63.0257	88
65.0048	59
83.0151	86
107.0147	185
108.0229	51
132.02251	90
151.0041	295
163.0042	82
164.01221	98
284.03329	952
299.0556	1000

NAME: Daidzein
PRECURSORMZ: 253.0506323
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O4
Ontology: Isoflavones
INCHIKEY: ZQSIJRDFPHDXIC-UHFFFAOYSA-N
SMILES: OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
RETENTIONTIME: 
CCS: 158.7776973
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 19
89.0396	97
91.019	1000
117.0341	119
132.021	800
133.0291	799
135.0083	406
167.04939	100
169.06551	159
180.0575	406
182.0372	94
195.0444	535
196.05231	283
197.0598	122
208.05251	883
209.06059	202
223.03951	983
224.0475	503
225.0553	135
253.05009	461

NAME: Uridine-5'-diphospho-N-acetylgalactosamine disodium salt
PRECURSORMZ: 606.0742939
PRECURSORTYPE: [M-H]-
FORMULA: C17H27N3O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: LFTYTUAZOPRMMI-FTFHWYEPSA-N
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 217.3981422
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 18
78.9601	763
96.9703	400
111.0202	294
158.92551	936
174.9803	103
176.9357	331
211.0011	57
260.95761	124
264.0282	100
272.95749	1000
282.03909	613
300.04959	116
305.01941	196
323.0296	230
362.0054	148
384.9845	726
402.9949	266
606.07379	61

NAME: alpha-Methyl-DL-serine
PRECURSORMZ: 118.0509667
PRECURSORTYPE: [M-H]-
FORMULA: C4H9NO3
Ontology: Alpha amino acids
INCHIKEY: CDUUKBXTEOFITR-SCSAIBSYSA-N
SMILES: C[C@@](N)(CO)C(O)=O
RETENTIONTIME: 
CCS: 122.8087484
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
88.0401	199
118.0504	1000

NAME: Luteolin
PRECURSORMZ: 285.0404615
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O6
Ontology: Flavones
INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N
SMILES: OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 163.4002984
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
107.0141	64
132.02271	60
133.0294	473
151.0033	93
175.0399	58
285.03989	1000

NAME: gamma,gamma-Dimethyallyl pyrophosphate ammonium salt
PRECURSORMZ: 244.9985502
PRECURSORTYPE: [M-H]-
FORMULA: C5H12O7P2
Ontology: Isoprenoid phosphates
INCHIKEY: CBIDRCWHNCKSTO-UHFFFAOYNA-N
SMILES: CC(C)=CCOP(O)(=O)OP(O)(O)=O
RETENTIONTIME: 
CCS: 145.6763635
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	376
79	1000

NAME: Uridine 5'-diphospho-N-acetylglucosamine
PRECURSORMZ: 606.0742939
PRECURSORTYPE: [M-H]-
FORMULA: C17H27N3O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: LFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES: CC(O)=N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(O)=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 217.3981422
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
78.9605	458
96.971	127
111.0213	95
158.92661	426
176.93739	124
272.9599	236
282.04129	244
323.03201	64
362.00839	86
384.9873	291
402.9982	87
606.07379	1000

NAME: Rhoifolin
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: RPMNUQRUHXIGHK-PYXJVEIZSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 222.168329
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
268.03809	111
269.04529	1000
413.08719	15
577.15582	47

NAME: Rhoifolin
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: RPMNUQRUHXIGHK-PYXJVEIZSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 222.168329
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
268.03922	228
269.04669	1000
577.15582	731

NAME: cyanidin-3-O-rutinoside
PRECURSORMZ: 593.1506452
PRECURSORTYPE: [M-2H]-
FORMULA: C27H31O15
Ontology: Anthocyanidin-3-O-glycosides
INCHIKEY: USNPULRDBDVJAO-FXCAAIILSA-O
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
125.0253	54
147.00951	24
257.04721	20
283.0271	39
284.03439	1000
285.0423	562
299.05859	61
593.15057	20

NAME: eriodictyol-7-O-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: RAFHNDRXYHOLSH-RGHIGTIISA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 227.4137512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
65.0048	41
83.0151	34
107.0142	141
125.0252	40
135.0453	751
151.00369	916
175.0041	72
287.05579	1000
449.1084	170

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
243.03371	149
255.0341	95
271.02921	250
285.04611	65
299.02441	356
300.03339	315
314.04819	411
315.05521	867
623.16132	1000

NAME: Luteolin-6-C-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid C-glycosides
INCHIKEY: ODBRNZZJSYPIDI-VJXVFPJBSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
RETENTIONTIME: 
CCS: 203.8924295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 14
133.0302	307
163.0047	72
175.0408	64
284.035	127
285.04309	242
297.04291	405
298.05099	305
299.0592	250
311.0582	111
327.05301	1000
339.0535	132
357.06409	786
429.08591	109
447.0928	950

NAME: Luteolin-7-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PEFNSGRTCBGNAN-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.1743496
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
107.0145	52
133.03	68
151.0047	73
199.0414	30
227.0359	39
256.03949	60
284.03461	656
285.0419	1000
447.0928	821

NAME: Hyperoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-DTGCRPNFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
151.005	112
179	56
227.0372	63
243.0327	182
255.0325	327
271.0274	697
300.0293	1000
301.039	449
463.08771	781

NAME: Quercetin-3-O-arabinoglucoside
PRECURSORMZ: 595.1304583
PRECURSORTYPE: [M-H]-
FORMULA: C26H28O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: YNMFDPCLPIMRFD-KSPKLRDJSA-N
SMILES: O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 241.0849696
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
151.0038	52
178.9984	51
255.0304	39
271.0256	69
300.02731	1000
300.30399	12
300.46039	25
301.0369	538
343.047	18
595.12988	115

NAME: Isoquercitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
151.005	118
243.03281	185
255.0325	342
271.02759	730
300.02991	1000
301.03879	520
463.08771	794

NAME: Dihydrocapsaicin
PRECURSORMZ: 306.2074673
PRECURSORTYPE: [M-H]-
FORMULA: C18H29NO3
Ontology: Methoxyphenols
INCHIKEY: XJQPQKLURWNAAH-UHFFFAOYSA-N
SMILES: COC1=C(O)C=CC(CN=C(O)CCCCCCC(C)C)=C1
RETENTIONTIME: 
CCS: 178.5936329
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
170.15649	1000
306.20691	78

NAME: 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Hydroxycinnamic acids
INCHIKEY: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: OC(=O)\C=C\C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 132.7145287
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
93.0354	55
119.0495	1000
119.3241	52
163.03951	185

NAME: Catechin
PRECURSORMZ: 289.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C15H14O6
Ontology: Catechins
INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES: O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 167.2576758
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 14
97.0303	122
109.0301	432
121.0298	101
123.0456	418
125.025	262
137.02521	168
151.0406	172
161.06171	93
179.0358	109
187.04111	96
203.07179	236
205.0515	194
245.08279	360
289.0712	1000

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
151.0051	194
179.0007	93
243.0323	199
255.0327	371
271.02759	727
300.02979	1000
301.03851	766
447.0928	901

NAME: rosmarinic acid
PRECURSORMZ: 359.077241
PRECURSORTYPE: [M-H]-
FORMULA: C18H16O8
Ontology: Coumaric acids and derivatives
INCHIKEY: DOUMFZQKYFQNTF-GIZXNFQBSA-N
SMILES: OC(=O)[C@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 181.2276172
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
72.9944	155
123.0454	126
132.0219	53
133.02969	306
135.0452	253
161.02431	1000
179.0356	175
197.04559	270
359.07669	186

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 42
213.0537	7
255.02879	20
257.04391	9
283.02319	467
284.03	91
284.84311	6
284.90909	6
284.96371	8
285.0386	1000
285.22311	8
285.3082	10
285.4603	15
285.65909	5
285.694	5
285.76001	6
285.8205	6
285.90381	7
285.92569	7
285.97961	8
286.04431	125
286.12451	7
286.17291	6
286.24521	8
286.29401	7
286.32269	7
286.40521	7
286.46899	7
286.51221	6
286.53079	5
286.55569	6
286.59161	6
286.62421	6
286.70041	6
286.7561	6
286.80469	5
286.85071	5
286.90829	6
286.95059	6
430.08899	313
431.09659	225
432.10071	29
577.1557	6

NAME: Glycyrrhizate
PRECURSORMZ: 821.3965094
PRECURSORTYPE: [M-H]-
FORMULA: C42H62O16
Ontology: Triterpene saponins
INCHIKEY: LPLVUJXQOOQHMX-QWBHMCJMSA-N
SMILES: CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 244.1261022
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
113.0256	133
193.03729	106
351.0596	234
821.396	1000

NAME: Pyridoxal 5-phosphate
PRECURSORMZ: 246.0172975
PRECURSORTYPE: [M-H]-
FORMULA: C8H10NO6P
Ontology: Pyridoxals and derivatives
INCHIKEY: NGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES: CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=N1
RETENTIONTIME: 
CCS: 147.7236448
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78.9597	710
96.9695	1000
246.0168	133

NAME: gamma-Linolenic acid
PRECURSORMZ: 277.2173037
PRECURSORTYPE: [M-H]-
FORMULA: C18H30O2
Ontology: Lineolic acids and derivatives
INCHIKEY: VZCCETWTMQHEPK-QNEBEIHSSA-N
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O
RETENTIONTIME: 
CCS: 176.8425099
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
164.9045	34
233.22231	48
277.2168	1000

NAME: Glycerophosphate(2)
PRECURSORMZ: 171.0063985
PRECURSORTYPE: [M-H]-
FORMULA: C3H9O6P
Ontology: Glycerophosphates
INCHIKEY: AWUCVROLDVIAJX-GSVOUGTGSA-N
SMILES: OC[C@@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 130.2620348
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78.9597	1000
96.9699	79
171.00591	267

NAME: P-HYDROXYBENZOIC ACID
PRECURSORMZ: 137.0244176
PRECURSORTYPE: [M-H]-
FORMULA: C7H6O3
Ontology: Hydroxybenzoic acid derivatives
INCHIKEY: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 124.4563324
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
93.0341	1000
137.0239	256

NAME: Piperacillin sodium salt
PRECURSORMZ: 516.1558429
PRECURSORTYPE: [M-H]-
FORMULA: C23H27N5O7S
Ontology: Peptides
INCHIKEY: IVBHGBMCVLDMKU-LDNFRZNASA-N
SMILES: CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C2=CC=CC=C2)C(=O)C1=O
RETENTIONTIME: 
CCS: 206.6121552
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
71.9925	103
190.0334	93
233.03951	1000
270.12411	59
330.09341	520
516.15527	61

NAME: 3,4-DIHYDROXYBENZOIC ACID
PRECURSORMZ: 153.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C7H6O4
Ontology: Hydroxybenzoic acid derivatives
INCHIKEY: YQUVCSBJEUQKSH-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 127.0633983
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
108.0218	146
109.0297	1000
153.0188	345

NAME: S-Adenosyl-L-homocysteine
PRECURSORMZ: 383.1143124
PRECURSORTYPE: [M-H]-
FORMULA: C14H20N6O5S
Ontology: 5'-deoxy-5'-thionucleosides
INCHIKEY: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES: N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O
RETENTIONTIME: 
CCS: 181.939052
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
134.047	1000
383.1138	273

NAME: Thiamine
PRECURSORMZ: 264.1044823
PRECURSORTYPE: [M-H]-
FORMULA: C12H17N4OS
Ontology: Thiamines
INCHIKEY: JZRWCGZRTZMZEH-UHFFFAOYSA-N
SMILES: CC1=C(CCO)SC=[N+]1CC1=CN=C(C)NC1=N
RETENTIONTIME: 
CCS: 163.8682397
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
147.069	1000
148.0706	689
233.08549	103
234.09261	205
264.10449	77

NAME: 2-propenyl glucosinolate
PRECURSORMZ: 358.027197
PRECURSORTYPE: [M-H]-
FORMULA: C10H17NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: PHZOWSSBXJXFOR-PTGZALFTSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 170.1700775
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
74.9927	747
79.9592	125
95.9534	691
96.9612	1000
358.0267	826

NAME: Thymidine-5'-diphosphate
PRECURSORMZ: 401.0156568
PRECURSORTYPE: [M-H]-
FORMULA: C10H16N2O11P2
Ontology: Pyrimidine 2'-deoxyribonucleoside diphosphates
INCHIKEY: UJLXYODCHAELLY-XLPZGREQSA-N
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O
RETENTIONTIME: 
CCS: 176.8414858
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
78.9596	1000
96.9692	109
125.0353	65
135.04691	52
158.9247	628
176.9341	70
176.9955	76
256.96359	123
274.97241	165
383.00562	109
401.01511	934

NAME: trans-4-Hydroxy-L-proline
PRECURSORMZ: 130.0509667
PRECURSORTYPE: [M-H]-
FORMULA: C5H9NO3
Ontology: Proline and derivatives
INCHIKEY: PMMYEEVYMWASQN-DMTCNVIQSA-N
SMILES: O[C@H]1CN[C@@H](C1)C(O)=O
RETENTIONTIME: 
CCS: 123.049502
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
71.0155	43
84.0463	45
128.03529	350
130.0504	1000

NAME: Thymidine-5'-monophosphate
PRECURSORMZ: 321.0493259
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N2O8P
Ontology: Pyrimidine 2'-deoxyribonucleoside monophosphates
INCHIKEY: GYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N=C1O
RETENTIONTIME: 
CCS: 166.1191215
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
78.9601	1000
96.9703	269
125.036	447
176.9962	145
195.0067	423
321.0488	561

NAME: Uridine-5'-diphospho-N-acetylgalactosamine disodium salt
PRECURSORMZ: 606.0742939
PRECURSORTYPE: [M-H]-
FORMULA: C17H27N3O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: LFTYTUAZOPRMMI-FTFHWYEPSA-N
SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 217.3981422
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
78.9606	440
96.9706	148
158.9267	413
272.95941	210
282.04089	179
384.98709	253
402.9978	123
606.07379	1000

NAME: 5-Aminolevulinate
PRECURSORMZ: 130.0509667
PRECURSORTYPE: [M-H]-
FORMULA: C5H9NO3
Ontology: Delta amino acids and derivatives
INCHIKEY: ZGXJTSGNIOSYLO-UHFFFAOYSA-N
SMILES: NCC(=O)CCC(O)=O
RETENTIONTIME: 
CCS: 125.8531184
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
112.039	224
130.0504	1000

NAME: 1,2-BENZENEDIOL
PRECURSORMZ: 109.0295029
PRECURSORTYPE: [M-H]-
FORMULA: C6H6O2
Ontology: Catechols
INCHIKEY: YCIMNLLNPGFGHC-UHFFFAOYSA-N
SMILES: OC1=CC=CC=C1O
RETENTIONTIME: 
CCS: 117.450125
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
81.0349	97
91.0183	292
108.0193	996
109.029	1000

NAME: Xanthosine-5'-monophosphate
PRECURSORMZ: 363.0347385
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N4O9P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: DCTLYFZHFGENCW-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O
RETENTIONTIME: 
CCS: 171.3504818
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
78.9602	692
96.97	445
108.0205	259
120.9695	51
151.026	1000
211.0015	923
363.03421	665

NAME: Quercetin
PRECURSORMZ: 301.0353762
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O7
Ontology: Flavonols
INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N
SMILES: OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1
RETENTIONTIME: 
CCS: 166.0397546
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
65.005	114
83.0142	94
107.0138	225
121.0301	167
149.0228	61
151.0036	526
160.89481	58
178.99899	238
282.9939	52
300.785	62
301.03491	1000

NAME: Uridine 5'-diphospho-N-acetylglucosamine
PRECURSORMZ: 606.0742939
PRECURSORTYPE: [M-H]-
FORMULA: C17H27N3O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: LFTYTUAZOPRMMI-CFRASDGPSA-N
SMILES: CC(O)=N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(O)=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 217.3981422
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 18
78.9599	759
96.9698	313
111.0203	215
158.92509	885
174.98	111
176.9359	399
260.95749	143
264.02859	69
272.95761	1000
282.03879	749
300.04889	127
305.01901	153
323.02921	171
343.99469	59
362.005	151
384.98441	723
402.99551	164
606.07379	56

NAME: Naringenin-7-O-glucoside
PRECURSORMZ: 433.1140204
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O10
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: DLIKSSGEMUFQOK-SFTVRKLSSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 197.7449222
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
65.0047	32
83.0148	34
93.0355	50
107.0144	104
119.0503	328
151.00349	390
177.01939	48
271.06119	1000
433.11349	76

NAME: PYRIDOXINE
PRECURSORMZ: 168.0666167
PRECURSORTYPE: [M-H]-
FORMULA: C8H11NO3
Ontology: Pyridoxines
INCHIKEY: LXNHXLLTXMVWPM-UHFFFAOYSA-N
SMILES: CC1=C(O)C(CO)=C(CO)C=N1
RETENTIONTIME: 
CCS: 134.5632292
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
92.0508	62
107.0385	143
108.0459	356
121.0541	187
122.0613	661
138.0564	215
150.0563	1000
162.8412	55
166.0502	262
168.0661	505

NAME: Uridine 5'-monophosphate
PRECURSORMZ: 323.0285905
PRECURSORTYPE: [M-H]-
FORMULA: C9H13N2O9P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: DJJCXFVJDGTHFX-XVFCMESISA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(O)=NC1=O
RETENTIONTIME: 
CCS: 163.7691261
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78.9604	1000
96.9705	654
111.0208	191
211.0024	113
323.02811	524

NAME: Daidzein-8-C-glucoside
PRECURSORMZ: 415.1034557
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O9
Ontology: Isoflavonoid C-glycosides
INCHIKEY: HKEAFJYKMMKDOR-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 198.5500912
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
133.0313	81
222.0722	67
223.0791	74
224.05119	55
253.05499	56
267.06839	1000
277.05499	146
295.06381	651
415.10291	717

NAME: Luteolin
PRECURSORMZ: 285.0404615
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O6
Ontology: Flavones
INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N
SMILES: OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 163.4002984
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 22
63.0246	20
65.0044	63
83.0138	55
105.0345	29
107.0139	145
121.0287	46
132.0204	61
133.0282	1000
143.0498	16
145.0287	15
147.0435	13
149.02361	52
151.00211	93
171.0441	18
174.03	11
175.03909	72
198.03149	18
199.03841	39
201.01759	28
215.0341	14
217.04829	13
285.03989	22

NAME: Quercetin-3-O-arabinoglucoside
PRECURSORMZ: 595.1304583
PRECURSORTYPE: [M-H]-
FORMULA: C26H28O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: YNMFDPCLPIMRFD-KSPKLRDJSA-N
SMILES: O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 241.0849696
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 21
107.0159	12
121.0314	11
151.0051	93
163.0054	17
179.00079	56
211.04289	10
226.0285	11
227.0388	18
243.0331	69
254.0257	20
255.0331	196
271.0275	380
272.03671	20
273.04449	12
283.02841	12
299.02499	15
300.03021	829
300.46381	14
301.03949	419
343.0499	15
595.12988	1000

NAME: Mannose 1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-RWOPYEJCSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78.9599	774
96.9697	1000
259.02191	316

NAME: Procyanidin B1
PRECURSORMZ: 577.1351498
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O12
Ontology: Biflavonoids and polyflavonoids
INCHIKEY: XFZJEEAOWLFHDH-UKWJTHFESA-N
SMILES: O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
RETENTIONTIME: 
CCS: 232.6141095
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 16
109.0306	126
123.0457	100
125.025	915
137.0251	188
151.04131	124
161.02541	297
175.04131	91
203.0722	127
205.0522	106
245.08321	210
287.0585	131
289.07391	851
407.07971	751
425.09009	396
451.10571	173
577.13458	1000

NAME: pelargonidin-3,5-di-O-glucoside
PRECURSORMZ: 593.1506452
PRECURSORTYPE: [M-2H]-
FORMULA: C27H31O15
Ontology: Anthocyanidin-5-O-glycosides
INCHIKEY: SLCKJKWFULXZBD-ZOTFFYTFSA-O
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
147.00951	174
239.0372	93
267.03119	347
268.03809	162
269.047	1000
430.09219	116
431.1004	651
593.15057	259

NAME: Thiabendazole
PRECURSORMZ: 200.0287919
PRECURSORTYPE: [M-H]-
FORMULA: C10H7N3S
Ontology: Benzimidazoles
INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
SMILES: N1C2=CC=CC=C2N=C1C1=CSC=N1
RETENTIONTIME: 
CCS: 142.681428
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
141.04401	152
172.0106	99
173.01559	1000
200.02831	754

NAME: Baicalein-7-O-glucuronide
PRECURSORMZ: 445.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O11
Ontology: Flavonoid-7-O-glucuronides
INCHIKEY: IKIIZLYTISPENI-ZFORQUDYSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 198.5176695
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
113.0248	124
175.0247	55
269.04599	1000
445.07709	129

NAME: alpha-D-Glucose-1,6-diphosphate
PRECURSORMZ: 338.9887734
PRECURSORTYPE: [M-H]-
FORMULA: C6H14O12P2
Ontology: Hexose phosphates
INCHIKEY: RWHOZGRAXYWRNX-VFUOTHLCSA-N
SMILES: O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O
RETENTIONTIME: 
CCS: 159.4983166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
78.9603	847
96.9701	445
138.9821	66
158.92909	115
205.8559	55
241.0126	1000
294.84161	51
294.9989	87
338.98831	326

NAME: Daidzein
PRECURSORMZ: 253.0506323
PRECURSORTYPE: [M-H]-
FORMULA: C15H10O4
Ontology: Isoflavones
INCHIKEY: ZQSIJRDFPHDXIC-UHFFFAOYSA-N
SMILES: OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
RETENTIONTIME: 
CCS: 158.7776973
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
91.0212	137
132.0244	119
133.0321	105
135.0117	73
180.06171	55
195.0493	83
208.0573	118
209.06551	67
223.0453	122
224.0526	118
253.05009	1000

NAME: 3'-METHOXY-4',5,7-TRIHYDROXYFLAVONOL
PRECURSORMZ: 315.0510262
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O7
Ontology: Flavonols
INCHIKEY: IZQSVPBOUDKVDZ-UHFFFAOYSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 171.1481859
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
107.0136	136
151.0038	163
300.02591	735
315.05051	1000

NAME: (+)-3 3' 4' 5 7-Pentahydroxyflavan
PRECURSORMZ: 289.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C15H14O6
Ontology: Catechins
INCHIKEY: PFTAWBLQPZVEMU-ZFWWWQNUSA-N
SMILES: O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 167.2576758
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 14
97.0302	126
109.0299	466
121.0301	110
123.0456	423
125.0251	277
137.0249	179
151.0406	171
161.0616	111
179.03571	112
187.0406	91
203.07201	250
205.0519	203
245.08299	362
289.0712	1000

NAME: Isorhamnetin-3-O-glucoside
PRECURSORMZ: 477.1038496
PRECURSORTYPE: [M-H]-
FORMULA: C22H22O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: CQLRUIIRRZYHHS-LFXZADKFSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 216.8963493
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
199.0435	94
242.0267	211
243.034	552
257.0509	180
270.0224	194
271.02991	545
285.0459	330
299.0264	139
314.04739	673
315.05841	131
477.1033	1000

NAME: Glycyrrhizate
PRECURSORMZ: 821.3965094
PRECURSORTYPE: [M-H]-
FORMULA: C42H62O16
Ontology: Triterpene saponins
INCHIKEY: LPLVUJXQOOQHMX-QWBHMCJMSA-N
SMILES: CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 244.1261022
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
193.03461	74
351.05591	310
821.396	1000

NAME: UROCANIC ACID
PRECURSORMZ: 137.0356509
PRECURSORTYPE: [M-H]-
FORMULA: C6H6N2O2
Ontology: Imidazolyl carboxylic acids and derivatives
INCHIKEY: LOIYMIARKYCTBW-OWOJBTEDSA-N
SMILES: OC(=O)\C=C\C1=CN=CN1
RETENTIONTIME: 
CCS: 125.2259457
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
93.0457	1000
137.0351	224

NAME: Procyanidin B2
PRECURSORMZ: 577.1351498
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O12
Ontology: Biflavonoids and polyflavonoids
INCHIKEY: XFZJEEAOWLFHDH-NFJBMHMQSA-N
SMILES: O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
RETENTIONTIME: 
CCS: 232.6141095
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 17
109.0301	129
123.0455	108
125.0248	903
137.02499	191
151.0403	134
161.0246	290
175.0401	108
203.0726	130
205.05099	98
245.0771	180
255.0318	92
287.05801	121
289.07321	845
407.07889	785
425.0889	473
451.10361	172
577.13458	1000

NAME: NADH
PRECURSORMZ: 664.1174961
PRECURSORTYPE: [M-H]-
FORMULA: C21H29N7O14P2
Ontology: (5'->5')-dinucleotides
INCHIKEY: BOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES: NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.9454395
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 26
78.9632	488
96.9696	188
134.0517	837
158.935	220
211.0079	123
272.97241	333
273.97339	123
312.96078	390
328.06091	120
328.93521	124
346.06021	311
370.73749	140
371.73071	230
372.72409	447
373.72751	444
374.72751	317
375.72769	332
376.72809	218
377.7244	138
397.02802	130
408.03159	214
430.00641	379
448.01569	1000
485.987	415
490.0321	562
664.50708	147

NAME: N-Acetylneuraminate
PRECURSORMZ: 308.0987047
PRECURSORTYPE: [M-H]-
FORMULA: C11H19NO9
Ontology: N-acylneuraminic acids
INCHIKEY: SQVRNKJHWKZAKO-LUWBGTNYSA-N
SMILES: CC(=O)N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
RETENTIONTIME: 
CCS: 165.4680518
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
87.0093	1000
98.0612	178
170.04581	166
308.09821	141

NAME: Myricitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 202.9005839
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 14
124.0176	40
137.02541	37
151.0051	87
179.00031	83
214.02921	99
242.0248	79
243.0329	73
259.02789	109
270.02051	86
271.02719	472
287.02271	298
316.02399	1000
317.03369	230
463.08771	785

NAME: m-Hydroxycinnamic acid
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Hydroxycinnamic acids
INCHIKEY: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: OC(=O)\C=C\C1=CC(O)=CC=C1
RETENTIONTIME: 
CCS: 131.5707336
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
145.8744	470
162.8748	1000

NAME: L-beta-Homoserine
PRECURSORMZ: 118.0509667
PRECURSORTYPE: [M-H]-
FORMULA: C4H9NO3
Ontology: Beta amino acids and derivatives
INCHIKEY: BUZICZZQJDLXJN-GSVOUGTGSA-N
SMILES: N[C@@H](CO)CC(O)=O
RETENTIONTIME: 
CCS: 120.815367
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
72.0478	157
74.0623	102
83.0161	157
100.0414	389
118.0504	1000

NAME: 7-HYDROXY-4-METHYLCOUMARIN
PRECURSORMZ: 175.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C10H8O3
Ontology: 7-hydroxycoumarins
INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N
SMILES: CC1=CC(=O)OC2=C1C=CC(O)=C2
RETENTIONTIME: 
CCS: 134.0248643
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
65.0044	197
77.0404	359
89.0401	505
91.0192	115
93.0346	174
105.0348	340
119.05	1000
131.0497	147
133.0287	477
147.04449	236
175.03951	169

NAME: Glycerol-2-phosphate
PRECURSORMZ: 171.0063985
PRECURSORTYPE: [M-H]-
FORMULA: C3H9O6P
Ontology: Glycerophosphates
INCHIKEY: DHCLVCXQIBBOPH-UHFFFAOYSA-N
SMILES: OCC(CO)OP(O)(O)=O
RETENTIONTIME: 
CCS: 128.9638818
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78.9596	1000
96.9702	36
171.00591	269

NAME: D-(+)-Melezitose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: QWIZNVHXZXRPDR-WSCXOGSTSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.2594522
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 13
59.0161	184
71.0158	328
85.0311	65
89.0255	334
101.0256	538
113.0255	348
119.0359	140
131.0359	154
143.03641	119
161.0468	134
179.0573	243
323.1015	455
503.16119	1000

NAME: N-ACETYLGLYCINE
PRECURSORMZ: 116.0353166
PRECURSORTYPE: [M-H]-
FORMULA: C4H7NO3
Ontology: N-acyl-alpha amino acids
INCHIKEY: OKJIRPAQVSHGFK-UHFFFAOYSA-N
SMILES: CC(O)=NCC(O)=O
RETENTIONTIME: 
CCS: 120.1771969
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
72.0464	135
74.0261	1000
116.0348	379

NAME: D-(+)-Cellotriose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: FYGDTMLNYKFZSV-CSHPIKHBSA-N
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.2509152
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 23
59.0164	59
71.0165	221
73.0318	331
81.0371	36
83.0153	88
85.0315	46
87.0111	34
89.0268	97
97.0316	310
101.0265	526
113.0271	105
115.0412	62
119.038	38
125.0271	47
143.0374	146
161.0479	1000
179.05901	244
221.0714	60
263.08249	66
341.117	177
383.1283	33
425.13669	78
503.16119	40

NAME: Sorbitol 6-phosphate
PRECURSORMZ: 261.0380926
PRECURSORTYPE: [M-H]-
FORMULA: C6H15O9P
Ontology: Monosaccharide phosphates
INCHIKEY: GACTWZZMVMUKNG-SLPGGIOYSA-N
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 148.5374782
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78.9602	1000
96.9703	897
261.0376	581

NAME: Itaconate
PRECURSORMZ: 129.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C5H6O4
Ontology: Branched fatty acids
INCHIKEY: LVHBHZANLOWSRM-UHFFFAOYSA-N
SMILES: OC(=O)CC(=C)C(O)=O
RETENTIONTIME: 
CCS: 123.4918002
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
85.0296	1000
129.0188	178

NAME: 1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine
PRECURSORMZ: 438.2626132
PRECURSORTYPE: [M-H]-
FORMULA: C20H42NO7P
Ontology: 1-acyl-sn-glycero-3-phosphocholines
INCHIKEY: BWKILASWCLJPBO-LJQANCHMSA-N
SMILES: CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
77.4146	124
77.4302	90
77.444	96
77.572	130
78.6619	94
78.9649	211
199.18269	109
213.1656	1000
438.26208	511

NAME: Cyanidin-3, 5-di-O-glucoside
PRECURSORMZ: 609.1455598
PRECURSORTYPE: [M-2H]-
FORMULA: C27H31O16
Ontology: Anthocyanidin-5-O-glycosides
INCHIKEY: RDFLLVCQYHQOBU-ZOTFFYTFSA-O
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
125.0234	123
147.0094	107
227.03529	113
255.0302	186
283.0253	801
284.03369	369
285.04111	967
446.086	353
447.09341	1000
609.14563	877

NAME: 1,2-Dilauroyl-sn-glycero-3-phosphate
PRECURSORMZ: 535.3405292
PRECURSORTYPE: [M-H]-
FORMULA: C27H53O8P
Ontology: 1,2-diacylglycerol-3-phosphates
INCHIKEY: OKLASJZQBDJAPH-RUZDIDTESA-N
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCC
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
78.9609	105
152.9967	336
199.1703	1000
335.1658	212
353.17249	95
535.34003	497

NAME: 7-HYDROXY-4-METHYLCOUMARIN
PRECURSORMZ: 175.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C10H8O3
Ontology: 7-hydroxycoumarins
INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N
SMILES: CC1=CC(=O)OC2=C1C=CC(O)=C2
RETENTIONTIME: 
CCS: 134.0248643
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
119.0518	118
131.052	128
133.0312	180
147.0468	110
175.03951	1000

NAME: UDP-beta-L-rhamnose
PRECURSORMZ: 549.0528302
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O16P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: DRDCJEIZVLVWNC-YUJZQKNVSA-N
SMILES: C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 205.7687204
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 14
78.9601	504
96.97	143
111.02	200
158.9256	500
174.9791	31
176.93649	35
211	29
225.01759	25
272.95749	166
305.00351	104
323.0289	204
384.98459	186
402.99481	336
549.05231	1000

NAME: Harmaline
PRECURSORMZ: 213.1033366
PRECURSORTYPE: [M-H]-
FORMULA: C13H14N2O
Ontology: Harmala alkaloids
INCHIKEY: QJOZJXNKVMFAET-UHFFFAOYSA-N
SMILES: COC1=CC2=NC3=C(C)NCCC3=C2C=C1
RETENTIONTIME: 
CCS: 154.6283255
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
170.05969	67
182.04781	53
196.063	45
197.07111	687
198.0789	1000
213.1028	356

NAME: Sorbitol
PRECURSORMZ: 181.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C6H14O6
Ontology: Sugar alcohols
INCHIKEY: FBPFZTCFMRRESA-JGWLITMVSA-N
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
RETENTIONTIME: 
CCS: 132.9250301
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
59.0155	136
71.0152	512
73.0307	166
85.0307	87
89.0248	234
101.0241	418
113.0243	54
119.0344	43
163.0601	55
181.0712	1000

NAME: Cyanidin-3-glucoside
PRECURSORMZ: 447.0927364
PRECURSORTYPE: [M-2H]-
FORMULA: C21H21O11
Ontology: Anthocyanidin-3-O-glycosides
INCHIKEY: RKWHWFONKJEUEF-GQUPQBGVSA-O
SMILES: OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
147.0088	150
211.0405	117
227.0361	98
255.0309	194
256.03879	98
283.0253	122
284.03339	1000
285.04089	694
447.0928	674

NAME: Cyanidin-3-O-galactoside
PRECURSORMZ: 447.0927364
PRECURSORTYPE: [M-2H]-
FORMULA: C21H21O11
Ontology: Anthocyanidin-3-O-glycosides
INCHIKEY: RKWHWFONKJEUEF-WVXKDWSHSA-O
SMILES: OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
147.00951	111
211.04041	96
255.03081	166
283.02621	104
284.03299	1000
285.04199	285
447.0928	567

NAME: Peonidine-3-O-glucoside chloride
PRECURSORMZ: 461.1083865
PRECURSORTYPE: [M-2H]-
FORMULA: C22H23O11
Ontology: Anthocyanidin-3-O-glycosides
INCHIKEY: ZZWPMFROUHHAKY-OUUKCGNVSA-O
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
211.0415	118
227.0354	223
255.03059	249
283.02499	448
284.03299	269
298.0484	518
299.05621	1000
461.1084	399

NAME: Malvidin-3-galactoside
PRECURSORMZ: 491.1189512
PRECURSORTYPE: [M-2H]-
FORMULA: C23H25O12
Ontology: Anthocyanidin-3-O-glycosides
INCHIKEY: PXUQTDZNOHRWLI-XSEKTIEYSA-O
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 13
214.0275	259
226.0276	134
242.0228	161
254.02319	183
270.01819	213
271.02551	124
298.0145	90
299.021	172
313.03619	720
314.04449	199
328.0596	1000
329.06781	647
491.11899	905

NAME: Malvidin-3-O-glucoside chloride
PRECURSORMZ: 491.1189512
PRECURSORTYPE: [M-2H]-
FORMULA: C23H25O12
Ontology: Anthocyanidin-3-O-glycosides
INCHIKEY: PXUQTDZNOHRWLI-OXUVVOBNSA-O
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
214.02769	166
226.0278	104
242.0219	126
254.0233	121
270.01801	159
271.02521	120
299.0202	169
313.0368	492
314.0444	224
328.05991	555
329.06699	1000
491.11899	514

NAME: 2-Aminoadipic acid
PRECURSORMZ: 160.0615313
PRECURSORTYPE: [M-H]-
FORMULA: C6H11NO4
Ontology: L-alpha-amino acids
INCHIKEY: OYIFNHCXNCRBQI-BYPYZUCNSA-N
SMILES: N[C@@H](CCCC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 130.9736797
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
98.0598	222
116.0714	821
142.05051	669
160.061	1000

NAME: 2'-Deoxycytidine-5'-diphosphate
PRECURSORMZ: 386.0159912
PRECURSORTYPE: [M-H]-
FORMULA: C9H15N3O10P2
Ontology: Organic pyrophosphates
INCHIKEY: FTDHDKPUHBLBTL-SHYZEUOFSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 173.3973974
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
78.9597	1000
96.9693	73
158.9249	546
162.89481	44
256.96161	111
274.97311	76
368.00299	135
386.0155	838

NAME: Isookanin-7-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: DGGOLFCPSUVVHX-RTHJTPBESA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)C[C@H](O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 224.8080512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
135.04601	1000
151.0043	563
269.04849	102
287.0574	481
449.1084	483

NAME: Luteolin-3', 7-di-O-glucoside
PRECURSORMZ: 609.1461084
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O16
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: BISZYPSIZGKOFA-IPOZFMEPSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 258.970302
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
284.03439	249
285.04221	1000
447.0947	816
609.14563	447

NAME: Acacetin-7-O-rutinoside
PRECURSORMZ: 591.1719292
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: YFVGIJBUXMQFOF-PJOVQGMDSA-N
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 243.9612323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
268.0383	384
283.0618	1000
591.17139	43

NAME: L-beta-Homoleucine
PRECURSORMZ: 144.1030022
PRECURSORTYPE: [M-H]-
FORMULA: C7H15NO2
Ontology: Beta amino acids and derivatives
INCHIKEY: MLYMSIKVLAPCAK-LURJTMIESA-N
SMILES: CC(C)C[C@H](N)CC(O)=O
RETENTIONTIME: 
CCS: 134.6529533
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
143.8994	240
144.10249	1000

NAME: Citramalate
PRECURSORMZ: 147.0298969
PRECURSORTYPE: [M-H]-
FORMULA: C5H8O5
Ontology: Hydroxy fatty acids
INCHIKEY: XFTRTWQBIOMVPK-YFKPBYRVSA-N
SMILES: C[C@](O)(CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 126.5102502
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
85.0298	507
87.0092	885
129.01891	178
146.89841	389
147.0294	1000

NAME: UDP-xylose
PRECURSORMZ: 535.0371801
PRECURSORTYPE: [M-H]-
FORMULA: C14H22N2O16P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: DQQDLYVHOTZLOR-WJCCNOJNSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)OC([C@@H]1O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 200.6079997
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 16
78.9604	725
96.9706	464
111.0208	123
138.9814	53
150.981	52
158.92641	224
174.98109	22
192.99181	32
211.0032	196
272.95831	93
280.02499	55
290.96951	59
305.02139	29
323.03009	1000
384.9874	91
535.03668	795

NAME: Pantothenate
PRECURSORMZ: 218.1033962
PRECURSORTYPE: [M-H]-
FORMULA: C9H17NO5
Ontology: Secondary alcohols
INCHIKEY: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)[C@@H](O)C(O)=NCCC(O)=O
RETENTIONTIME: 
CCS: 149.1912323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
71.0153	94
71.0514	276
88.041	1000
99.0458	95
146.0824	627
218.10291	519

NAME: CHLOROGENIC ACID
PRECURSORMZ: 353.0878057
PRECURSORTYPE: [M-H]-
FORMULA: C16H18O9
Ontology: Quinic acids and derivatives
INCHIKEY: CWVRJTMFETXNAD-JUHZACGLSA-N
SMILES: O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 177.8649823
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
191	162
352	95
353	1000

NAME: Gibberelin A3
PRECURSORMZ: 345.1343619
PRECURSORTYPE: [M-H]-
FORMULA: C19H22O6
Ontology: C19-gibberellin 6-carboxylic acids
INCHIKEY: IXORZMNAPKEEDV-QTWFBFKQSA-N
SMILES: CC12[C@H]3[C@H](C(O)=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O
RETENTIONTIME: 
CCS: 183.8102282
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
71	44
83	45
142	144
143	1000
221	158
227	259

NAME: 5-Aminoimidazole-4-carboxamide-1-ribofuranosyl 5'-monophosphate
PRECURSORMZ: 337.055474
PRECURSORTYPE: [M-H]-
FORMULA: C9H15N4O8P
Ontology: 1-ribosyl-imidazolecarboxamides
INCHIKEY: NOTGFIUVDGNKRI-UUOKFMHZSA-N
SMILES: NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 167.8484093
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78.9601	1000
96.9702	451
125.0471	206
337.05499	672

NAME: NADH
PRECURSORMZ: 664.1174961
PRECURSORTYPE: [M-H]-
FORMULA: C21H29N7O14P2
Ontology: (5'->5')-dinucleotides
INCHIKEY: BOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES: NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.9454395
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 26
78.9603	763
96.972	158
134.0497	563
158.9254	275
211.0022	224
272.96259	158
312.95551	390
346.0578	275
408.01041	125
430.00601	208
448.0127	493
463.97198	120
485.9635	582
490.0278	176
527.96503	184
540.06592	134
541.06927	386
542.0636	158
542.09088	144
557.99463	197
663.13501	146
663.47882	291
663.52698	261
663.91241	134
664.00989	1000
664.11688	707

NAME: L-Arginine
PRECURSORMZ: 173.1043992
PRECURSORTYPE: [M-H]-
FORMULA: C6H14N4O2
Ontology: L-alpha-amino acids
INCHIKEY: ODKSFYDXXFIFQN-BYPYZUCNSA-N
SMILES: N[C@@H](CCCNC(N)=N)C(O)=O
RETENTIONTIME: 
CCS: 135.8360956
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
131.08231	1000
173.1039	168

NAME: S-Lactoylglutathione
PRECURSORMZ: 378.0976593
PRECURSORTYPE: [M-H]-
FORMULA: C13H21N3O8S
Ontology: Oligopeptides
INCHIKEY: VDYDCVUWILIYQF-CSMHCCOUSA-N
SMILES: C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
RETENTIONTIME: 
CCS: 180.6728978
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 19
74.0255	165
89.0253	144
99.0555	256
125.036	264
127.0506	150
128.0354	737
143.0453	621
146.0461	302
160.0063	189
171.0399	176
179.0459	158
210.09	135
215.0667	195
249.05589	201
254.0795	215
272.0885	365
306.07639	403
344.11179	163
378.09711	1000

NAME: Galactitol
PRECURSORMZ: 181.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C6H14O6
Ontology: Sugar alcohols
INCHIKEY: FBPFZTCFMRRESA-GUCUJZIJNA-N
SMILES: OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
RETENTIONTIME: 
CCS: 132.9250301
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
59.0154	125
71.0147	423
73.0311	91
83.0157	63
85.0301	102
89.0254	208
101.0245	687
113.0233	46
119.0354	79
131.0336	34
163.0616	117
181.0712	1000

NAME: 5'-Deoxy-5'-Methylthioadenosine
PRECURSORMZ: 296.082284
PRECURSORTYPE: [M-H]-
FORMULA: C11H15N5O3S
Ontology: 5'-deoxy-5'-thionucleosides
INCHIKEY: WUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES: CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12
RETENTIONTIME: 
CCS: 165.6018605
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
107.036	109
134.0463	1000
296.08179	134

NAME: 2-Isopropylmalic acid
PRECURSORMZ: 175.061197
PRECURSORTYPE: [M-H]-
FORMULA: C7H12O5
Ontology: Hydroxy fatty acids
INCHIKEY: BITYXLXUCSKTJS-ZETCQYMHSA-N
SMILES: CC(C)[C@@](O)(CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 134.540677
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
85.0663	431
113.0605	396
115.0399	1000
131.07179	87
157.05099	96
175.0607	907

NAME: Formononetin
PRECURSORMZ: 267.0662824
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O4
Ontology: 4'-O-methylisoflavones
INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
RETENTIONTIME: 
CCS: 164.0950615
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
91.0193	126
132.02209	164
135.0092	93
195.04581	344
223.04089	408
251.0359	230
252.0432	1000
267.0658	927

NAME: Methyl Jasmonate
PRECURSORMZ: 223.133968
PRECURSORTYPE: [M-H]-
FORMULA: C13H20O3
Ontology: Jasmonic acids
INCHIKEY: GEWDNTWNSAZUDX-WQMVXFAESA-N
SMILES: CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O
RETENTIONTIME: 
CCS: 157.653198
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
74.9733	237
148.9725	200
206.94679	68
222.97301	1000

NAME: 3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOICACID
PRECURSORMZ: 193.0506323
PRECURSORTYPE: [M-H]-
FORMULA: C10H10O4
Ontology: Hydroxycinnamic acids
INCHIKEY: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(O)C=CC(\C=C\C(O)=O)=C1
RETENTIONTIME: 
CCS: 140.2856104
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
134.0369	1000
149.061	121
178.0264	269
193.05009	338

NAME: Uridine 5'-diphospho-D-glucose
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
78.9607	719
96.9709	479
158.9265	223
241.01421	195
323.03061	1000
565.04718	902

NAME: CHOLIC ACID
PRECURSORMZ: 407.2802979
PRECURSORTYPE: [M-H]-
FORMULA: C24H40O5
Ontology: Trihydroxy bile acids, alcohols and derivatives
INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
RETENTIONTIME: 
CCS: 200.9470873
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
289.22061	64
343.2677	95
345.28409	62
407.27979	1000

NAME: 7-HYDROXY-4-METHYLCOUMARIN
PRECURSORMZ: 175.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C10H8O3
Ontology: 7-hydroxycoumarins
INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N
SMILES: CC1=CC(=O)OC2=C1C=CC(O)=C2
RETENTIONTIME: 
CCS: 134.0248643
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
105.0361	53
119.0518	117
131.0519	134
133.0311	179
147.0471	113
175.03951	1000

NAME: Hyperoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-DTGCRPNFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
151.0047	116
178.9994	58
227.0367	65
243.03191	175
255.032	349
271.02661	695
272.03271	71
300.02881	1000
301.0383	513
463.08759	817

NAME: trans-Zeatin
PRECURSORMZ: 218.1047336
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N5O
Ontology: 6-alkylaminopurines
INCHIKEY: UZKQTCBAMSWPJD-FARCUNLSSA-N
SMILES: C\C(CO)=C/CNC1=C2N=CN=C2NC=N1
RETENTIONTIME: 
CCS: 151.2691013
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
92.0255	93
107.0365	135
117.021	114
132.0316	214
133.0397	718
134.0473	1000
188.0943	238
200.0939	348
218.1042	990

NAME: L-(+)-Tartrate
PRECURSORMZ: 149.0091614
PRECURSORTYPE: [M-H]-
FORMULA: C4H6O6
Ontology: Sugar acids and derivatives
INCHIKEY: FEWJPZIEWOKRBE-JCYAYHJZSA-N
SMILES: O[C@H]([C@@H](O)C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 122.508185
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
72.9936	274
87.0099	524
148.899	199
149.00861	1000

NAME: L-TRYPTOPHAN
PRECURSORMZ: 203.0826011
PRECURSORTYPE: [M-H]-
FORMULA: C11H12N2O2
Ontology: Indolyl carboxylic acids and derivatives
INCHIKEY: QIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES: N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
RETENTIONTIME: 
CCS: 146.6599072
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
74.0255	412
116.0504	948
142.0658	282
159.09261	209
203.08211	1000

NAME: L-beta-homotyrosine-HCl
PRECURSORMZ: 194.0822668
PRECURSORTYPE: [M-H]-
FORMULA: C10H13NO3
Ontology: Beta amino acids and derivatives
INCHIKEY: VUNPIAMEJXBAFP-QMMMGPOBSA-N
SMILES: N[C@H](CC(O)=O)CC1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
133.0657	1000
134.06171	133
194.0817	921

NAME: 3-Hydroxypyridine
PRECURSORMZ: 94.02983734
PRECURSORTYPE: [M-H]-
FORMULA: C5H5NO
Ontology: Hydroxypyridines
INCHIKEY: GRFNBEZIAWKNCO-UHFFFAOYSA-N
SMILES: OC1=CN=CC=C1
RETENTIONTIME: 
CCS: 109.4944457
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
66.0355	28
94.0293	1000

NAME: D(-)-Gulono-gamma-lactone
PRECURSORMZ: 177.0404615
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O6
Ontology: Gamma butyrolactones
INCHIKEY: SXZYCXMUPBBULW-LECHCGJUSA-N
SMILES: OC[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 130.8195792
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
59.0159	447
71.0148	691
75.011	262
85.0297	283
89.0251	408
99.008	343
111.0065	167
129.0201	631
141.0181	239
159.8837	96
177.0399	1000

NAME: Citramalic acid
PRECURSORMZ: 147.0298969
PRECURSORTYPE: [M-H]-
FORMULA: C5H8O5
Ontology: Hydroxy fatty acids
INCHIKEY: XFTRTWQBIOMVPK-RXMQYKEDSA-N
SMILES: C[C@@](O)(CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 126.5102502
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
85.0298	500
87.0088	919
103.0395	77
129.0193	200
145.8903	61
146.8985	364
147.0294	1000

NAME: L-beta-homotryptophan-HCl
PRECURSORMZ: 217.0982512
PRECURSORTYPE: [M-H]-
FORMULA: C12H14N2O2
Ontology: Beta amino acids and derivatives
INCHIKEY: DUVVFMLAHWNDJD-VIFPVBQESA-N
SMILES: N[C@H](CC(O)=O)CC1=CNC2=CC=CC=C12
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
156.08189	1000
157.07671	271
200.0708	150
217.0977	842

NAME: Luteolin-4'-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid O-glycosides
INCHIKEY: UHNXUSWGOJMEFO-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 230.1683295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
107.0146	31
133.03011	158
151.0045	71
175.0406	43
199.041	35
285.0405	1000
285.46359	36
447.0928	146

NAME: Glucoerucin
PRECURSORMZ: 420.0462183
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO9S3
Ontology: Alkylglucosinolates
INCHIKEY: GKUMMDFLKGFCKH-KALKGZTMSA-N
SMILES: CSCCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 182.4290747
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
74.9939	560
79.9601	148
95.9546	641
96.9622	1000
420.04568	815

NAME: Maltitol
PRECURSORMZ: 343.1245851
PRECURSORTYPE: [M-H]-
FORMULA: C12H24O11
Ontology: Fatty acyl glycosides of mono- and disaccharides
INCHIKEY: VQHSOMBJVWLPSR-WUJBLJFYSA-N
SMILES: OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
RETENTIONTIME: 
CCS: 180.1812634
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
59.0154	492
71.015	800
85.0299	122
89.0247	748
101.0247	695
113.0245	359
119.0352	293
143.0341	103
161.04559	144
179.0564	576
343.12411	1000

NAME: Pyridoxal
PRECURSORMZ: 166.0509667
PRECURSORTYPE: [M-H]-
FORMULA: C8H9NO3
Ontology: Pyridoxals and derivatives
INCHIKEY: RADKZDMFGJYCBB-UHFFFAOYSA-N
SMILES: CC1=C(O)C(C=O)=C(CO)C=N1
RETENTIONTIME: 
CCS: 133.1469496
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
108.0449	1000
136.04041	483
138.0553	889
166.0504	802

NAME: L-Saccharopine
PRECURSORMZ: 275.1248599
PRECURSORTYPE: [M-H]-
FORMULA: C11H20N2O6
Ontology: Glutamic acid and derivatives
INCHIKEY: ZDGJAHTZVHVLOT-YUMQZZPRSA-N
SMILES: N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 163.0957109
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
145.0972	192
196.0976	238
213.12309	123
257.11301	1000
275.1243	246

NAME: Homogenentisic acid
PRECURSORMZ: 167.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O4
Ontology: 2(hydroxyphenyl)acetic acids
INCHIKEY: IGMNYECMUMZDDF-UHFFFAOYSA-N
SMILES: OC(=O)CC1=CC(O)=CC=C1O
RETENTIONTIME: 
CCS: 131.2560352
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
108.0212	196
122.0368	590
123.0444	1000
167.0345	90

NAME: L-beta-Homolysine
PRECURSORMZ: 159.1139013
PRECURSORTYPE: [M-H]-
FORMULA: C7H16N2O2
Ontology: Beta amino acids and derivatives
INCHIKEY: PJDINCOFOROBQW-LURJTMIESA-N
SMILES: NCCCC[C@H](N)CC(O)=O
RETENTIONTIME: 
CCS: 141.3366373
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
141.8911	436
158.8933	1000
159.1134	369

NAME: L-beta-Homomethionine
PRECURSORMZ: 162.0594233
PRECURSORTYPE: [M-H]-
FORMULA: C6H13NO2S
Ontology: Beta amino acids and derivatives
INCHIKEY: QWVNCDVONVDGDV-YFKPBYRVSA-N
SMILES: CSCC[C@H](N)CC(O)=O
RETENTIONTIME: 
CCS: 135.8673343
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
70.067	55
114.0547	410
144.89	393
145.892	93
161.8925	1000
162.0589	207

NAME: L-beta-Homovaline
PRECURSORMZ: 130.0873522
PRECURSORTYPE: [M-H]-
FORMULA: C6H13NO2
Ontology: Beta amino acids and derivatives
INCHIKEY: GLUJNGJDHCTUJY-RXMQYKEDSA-N
SMILES: CC(C)[C@H](N)CC(O)=O
RETENTIONTIME: 
CCS: 129.9382285
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
59.0152	33
129.87019	71
130.08681	1000

NAME: L-beta-Homothreonine
PRECURSORMZ: 132.0666167
PRECURSORTYPE: [M-H]-
FORMULA: C5H11NO3
Ontology: Beta amino acids and derivatives
INCHIKEY: NIVRJEWVLMOZNV-QWWZWVQMSA-N
SMILES: C[C@@H](O)[C@H](N)CC(O)=O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
71.0513	115
86.0615	217
114.0553	174
132.0661	1000

NAME: 6-Hydroxynicotinic acid
PRECURSORMZ: 138.0196665
PRECURSORTYPE: [M-H]-
FORMULA: C6H5NO3
Ontology: Pyridinecarboxylic acids
INCHIKEY: BLHCMGRVFXRYRN-UHFFFAOYSA-N
SMILES: OC(=O)C1=CN=C(O)C=C1
RETENTIONTIME: 
CCS: 124.2606964
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
94.0297	1000
138.0191	189

NAME: Xanthosine
PRECURSORMZ: 283.0684076
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O6
Ontology: Purine nucleosides
INCHIKEY: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O
RETENTIONTIME: 
CCS: 160.642472
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
108.0208	243
151.0257	1000
283.0679	223

NAME: Phosphoenolpyruvate
PRECURSORMZ: 166.9750984
PRECURSORTYPE: [M-H]-
FORMULA: C3H5O6P
Ontology: Phosphate esters
INCHIKEY: DTBNBXWJWCWCIK-UHFFFAOYSA-N
SMILES: OC(=O)C(=C)OP(O)(O)=O
RETENTIONTIME: 
CCS: 126.7752318
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78.9339	1000
148.9588	97
166.97459	98

NAME: N-alpha-Acetyl-L-Ornithine
PRECURSORMZ: 173.0931658
PRECURSORTYPE: [M-H]-
FORMULA: C7H14N2O3
Ontology: N-acyl-L-alpha-amino acids
INCHIKEY: JRLGPAXAGHMNOL-LURJTMIESA-N
SMILES: CC(O)=N[C@@H](CCCN)C(O)=O
RETENTIONTIME: 
CCS: 135.7744143
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
129.1039	88
131.0826	1000
173.09261	342

NAME: NADH
PRECURSORMZ: 664.1174961
PRECURSORTYPE: [M-H]-
FORMULA: C21H29N7O14P2
Ontology: (5'->5')-dinucleotides
INCHIKEY: BOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES: NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.9454395
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
78.9608	550
96.9689	151
134.0502	233
158.9281	291
272.9574	222
408.01779	172
541.05109	195
542.05798	178
664.11688	1000

NAME: CITRACONIC ACID
PRECURSORMZ: 129.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C5H6O4
Ontology: Methyl-branched fatty acids
INCHIKEY: HNEGQIOMVPPMNR-IHWYPQMZSA-N
SMILES: C\C(=C\C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 123.7364894
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
85.0293	1000
129.0188	280

NAME: N-6-(delta-2-Isopentenyl)adenosinehemihydrate
PRECURSORMZ: 334.1520777
PRECURSORTYPE: [M-H]-
FORMULA: C15H21N5O4
Ontology: Purine nucleosides
INCHIKEY: USVMJSALORZVDV-SDBHATRESA-N
SMILES: CC(C)=CCNC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 178.6400612
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
133.039	258
134.04691	1000
202.1096	793
266.08829	175
334.15161	189

NAME: 5-AMINOVALERIC ACID
PRECURSORMZ: 116.0717021
PRECURSORTYPE: [M-H]-
FORMULA: C5H11NO2
Ontology: Delta amino acids and derivatives
INCHIKEY: JJMDCOVWQOJGCB-UHFFFAOYSA-N
SMILES: NCCCCC(O)=O
RETENTIONTIME: 
CCS: 126.6390666
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
99.9265	62
115.9209	57
116.0712	1000

NAME: Uridine-5'-diphosphogalactose disodium salt
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-WBRQRZOHSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 14
78.9604	722
96.9706	433
111.0208	132
138.9812	53
150.981	53
158.92641	296
211.0025	105
241.01311	60
272.9595	132
320.9801	73
323.0303	903
384.98679	133
402.99921	59
565.04718	1000

NAME: Isopentenyladenine
PRECURSORMZ: 202.1098189
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N5
Ontology: 6-alkylaminopurines
INCHIKEY: HYVABZIGRDEKCD-UHFFFAOYSA-N
SMILES: CC(C)=CCNC1=C2NC=NC2=NC=N1
RETENTIONTIME: 
CCS: 148.2486578
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
106.0283	67
107.0365	105
117.02	76
132.03149	248
133.0388	763
134.0466	1000
164.83659	763
166.8334	256
201.80209	402
202.1093	830

NAME: Hesperetin
PRECURSORMZ: 301.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C16H14O6
Ontology: 4'-O-methylated flavonoids
INCHIKEY: AIONOLUJZLIMTK-AWEZNQCLSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 171.1305627
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 13
139.9313	180
143.9357	163
156.9389	676
158.938	313
159.9353	121
160.9382	610
161.9399	110
222.92239	138
224.9261	132
270.87091	136
272.87009	100
282.8772	205
300.87009	1000

NAME: Tyr
PRECURSORMZ: 180.0666167
PRECURSORTYPE: [M-H]-
FORMULA: C9H11NO3
Ontology: Tyrosine and derivatives
INCHIKEY: OUYCCCASQSFEME-QMMMGPOBSA-N
SMILES: N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
RETENTIONTIME: 
CCS: 138.7270639
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
72.0099	131
93.035	136
119.05	381
163.0399	480
180.0661	1000

NAME: L-beta-Homoisoleucine
PRECURSORMZ: 144.1030022
PRECURSORTYPE: [M-H]-
FORMULA: C7H15NO2
Ontology: Beta amino acids and derivatives
INCHIKEY: JHEDYGILOIBOTL-NTSWFWBYSA-N
SMILES: CC[C@H](C)[C@H](N)CC(O)=O
RETENTIONTIME: 
CCS: 133.7740533
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
142.8891	101
143.8999	518
144.10249	1000

NAME: Adenine
PRECURSORMZ: 134.0472187
PRECURSORTYPE: [M-H]-
FORMULA: C5H5N5
Ontology: 6-aminopurines
INCHIKEY: GFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES: NC1=C2N=CN=C2NC=N1
RETENTIONTIME: 
CCS: 122.1769505
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
92.0255	67
107.0359	268
134.04671	1000

NAME: L-beta-Homophenylalanine
PRECURSORMZ: 178.0873522
PRECURSORTYPE: [M-H]-
FORMULA: C10H13NO2
Ontology: Beta amino acids and derivatives
INCHIKEY: OFVBLKINTLPEGH-VIFPVBQESA-N
SMILES: N[C@H](CC(O)=O)CC1=CC=CC=C1
RETENTIONTIME: 
CCS: 144.8999959
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
86.0251	77
91.0557	269
117.0712	1000
177.85899	169
178.08681	641

NAME: Adenosine 5'-diphosphate
PRECURSORMZ: 426.0221392
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N5O10P2
Ontology: Purine ribonucleoside diphosphates
INCHIKEY: XTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 180.3061453
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78.9597	1000
134.0468	668
158.9248	759
426.02161	955

NAME: 2'-Deoxyinosine 5'-monophosphate
PRECURSORMZ: 331.0449093
PRECURSORTYPE: [M-H]-
FORMULA: C10H13N4O7P
Ontology: Purine 2'-deoxyribonucleoside monophosphates
INCHIKEY: PHNGFPPXDJJADG-RRKCRQDMSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 167.4965156
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
78.9597	1000
92.0257	295
96.9697	322
135.03081	950
176.99561	164
195.0058	477
331.0444	675

NAME: Datiscin
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: BJJCTXDEJUWVIC-UHFFFAOYNA-N
SMILES: CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=CC=C3O)C(O)C(O)C2O)C(O)C(O)C1O
RETENTIONTIME: 
CCS: 265.0770965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
125.0263	136
151.00571	178
255.0338	110
267.03391	112
284.0368	209
285.04321	1000
593.15057	800

NAME: N-Carbamoyl-L-Aspartic acid
PRECURSORMZ: 175.0360449
PRECURSORTYPE: [M-H]-
FORMULA: C5H8N2O5
Ontology: Aspartic acid and derivatives
INCHIKEY: HLKXYZVTANABHZ-REOHCLBHSA-N
SMILES: OC(=O)C[C@H](NC(O)=N)C(O)=O
RETENTIONTIME: 
CCS: 130.7802539
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
88.0422	450
115.0052	121
132.03169	1000
175.03551	53

NAME: Acacetin-7-O-neohesperidoside
PRECURSORMZ: 591.1719292
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: MLWDGPFGTFOLRJ-CUVHLRMHSA-N
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 252.4212323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
268.03909	454
283.06281	1000
591.17139	251

NAME: Carnosine
PRECURSORMZ: 225.0993138
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N4O3
Ontology: Hybrid peptides
INCHIKEY: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES: NCCC(O)=N[C@@H](CC1=CN=CN1)C(O)=O
RETENTIONTIME: 
CCS: 149.8669213
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
81.0466	144
93.0458	111
110.0725	1000
154.0623	793
163.1012	110
225.01961	177
225.0988	723

NAME: L-(-)-Threonine
PRECURSORMZ: 118.0509667
PRECURSORTYPE: [M-H]-
FORMULA: C4H9NO3
Ontology: L-alpha-amino acids
INCHIKEY: AYFVYJQAPQTCCC-GBXIJSLDSA-N
SMILES: C[C@@H](O)[C@H](N)C(O)=O
RETENTIONTIME: 
CCS: 121.9256951
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
74.0258	1000
118.0504	656

NAME: Xanthosine
PRECURSORMZ: 283.0684076
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O6
Ontology: Purine nucleosides
INCHIKEY: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O
RETENTIONTIME: 
CCS: 160.642472
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
108.0205	195
151.02589	1000
283.0679	211

NAME: 2-Hydroxy-4-methylpentanoate
PRECURSORMZ: 131.0713677
PRECURSORTYPE: [M-H]-
FORMULA: C6H12O3
Ontology: Hydroxy fatty acids
INCHIKEY: LVRFTAZAXQPQHI-RXMQYKEDSA-N
SMILES: CC(C)C[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 129.5049672
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
69.0359	65
85.0667	802
131.0708	1000

NAME: Glycyl-L-proline
PRECURSORMZ: 171.0775158
PRECURSORTYPE: [M-H]-
FORMULA: C7H12N2O3
Ontology: Dipeptides
INCHIKEY: KZNQNBZMBZJQJO-YFKPBYRVSA-N
SMILES: NCC(=O)N1CCC[C@H]1C(O)=O
RETENTIONTIME: 
CCS: 140.2781692
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
98.0618	53
114.0558	1000
127.0878	166
171.077	921

NAME: Anserine
PRECURSORMZ: 239.1149639
PRECURSORTYPE: [M-H]-
FORMULA: C10H16N4O3
Ontology: Hybrid peptides
INCHIKEY: MYYIAHXIVFADCU-QMMMGPOBSA-N
SMILES: CN1C=NC=C1C[C@H](N=C(O)CCN)C(O)=O
RETENTIONTIME: 
CCS: 154.6201649
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
151.0507	144
164.89549	167
166.09869	229
168.07719	1000
223.0287	280
238.91499	100
239.1144	738

NAME: 4-Hydroxy-3-methoxymandelate
PRECURSORMZ: 197.0455469
PRECURSORTYPE: [M-H]-
FORMULA: C9H10O5
Ontology: Methoxyphenols
INCHIKEY: CGQCWMIAEPEHNQ-UHFFFAOYNA-N
SMILES: COC1=C(O)C=CC(=C1)C(O)C(O)=O
RETENTIONTIME: 
CCS: 139.8955774
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
137.0244	1000
138.0318	439
197.045	438

NAME: DL-2-Hydroxyvaleric acid
PRECURSORMZ: 117.0557177
PRECURSORTYPE: [M-H]-
FORMULA: C5H10O3
Ontology: Hydroxy fatty acids
INCHIKEY: JRHWHSJDIILJAT-UHFFFAOYNA-N
SMILES: CCCC(O)C(O)=O
RETENTIONTIME: 
CCS: 121.8826822
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
71.0507	631
116.9296	39
117.0552	1000

NAME: Pantothenate
PRECURSORMZ: 218.1033962
PRECURSORTYPE: [M-H]-
FORMULA: C9H17NO5
Ontology: Secondary alcohols
INCHIKEY: GHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES: CC(C)(CO)[C@@H](O)C(O)=NCCC(O)=O
RETENTIONTIME: 
CCS: 149.1912323
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
71.0156	85
71.0512	267
88.0407	1000
99.0457	88
146.0816	611
218.10291	520

NAME: Orotic acid
PRECURSORMZ: 155.0098301
PRECURSORTYPE: [M-H]-
FORMULA: C5H4N2O4
Ontology: Pyrimidinecarboxylic acids
INCHIKEY: PXQPEWDEAKTCGB-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC(O)=NC(O)=N1
RETENTIONTIME: 
CCS: 124.7764202
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
111.0192	1000
155.00929	45

NAME: 4-Nitrophenyl phosphate
PRECURSORMZ: 217.9859974
PRECURSORTYPE: [M-H]-
FORMULA: C6H6NO6P
Ontology: Phenyl phosphates
INCHIKEY: XZKIHKMTEMTJQX-UHFFFAOYSA-N
SMILES: OP(O)(=O)OC1=CC=C(C=C1)N(=O)=O
RETENTIONTIME: 
CCS: 137.9125002
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
78.959	1000

NAME: 1,6-Anhydro-beta-D-Glucose
PRECURSORMZ: 161.0455469
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O5
Ontology: Oxepanes
INCHIKEY: TWNIBLMWSKIRAT-VFUOTHLCSA-N
SMILES: O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 127.7808468
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
143.89169	1000
160.8933	62

NAME: 1,7-Dimethylxanthine
PRECURSORMZ: 179.057449
PRECURSORTYPE: [M-H]-
FORMULA: C7H8N4O2
Ontology: Xanthines
INCHIKEY: QUNWUDVFRNGTCO-UHFFFAOYSA-N
SMILES: CN1C=NC2=C1C(=O)N(C)C(O)=N2
RETENTIONTIME: 
CCS: 136.8254768
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
107.0114	41
108.0235	59
122.0357	1000
135.0126	36
161.88609	122
162.8907	44
164.0334	222
178.8629	32
178.8889	56
179.0569	998

NAME: Glycocyamine
PRECURSORMZ: 116.04655
PRECURSORTYPE: [M-H]-
FORMULA: C3H7N3O2
Ontology: Alpha amino acids and derivatives
INCHIKEY: BPMFZUMJYQTVII-UHFFFAOYSA-N
SMILES: NC(=N)NCC(O)=O
RETENTIONTIME: 
CCS: 122.8268293
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
74.0261	1000
115.9213	55
116.046	99

NAME: 1,3-Dimethylurate
PRECURSORMZ: 195.0523636
PRECURSORTYPE: [M-H]-
FORMULA: C7H8N4O3
Ontology: Xanthines
INCHIKEY: OTSBKHHWSQYEHK-UHFFFAOYSA-N
SMILES: CN1C2=C(N=C(O)N2)C(=O)N(C)C1=O
RETENTIONTIME: 
CCS: 144.222006
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
110.0371	155
137.0235	105
138.0318	123
180.0298	310
195.0518	1000

NAME: 1,3-Dimethylurate
PRECURSORMZ: 195.0523636
PRECURSORTYPE: [M-H]-
FORMULA: C7H8N4O3
Ontology: Xanthines
INCHIKEY: OTSBKHHWSQYEHK-UHFFFAOYSA-N
SMILES: CN1C2=C(N=C(O)N2)C(=O)N(C)C1=O
RETENTIONTIME: 
CCS: 144.222006
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
68.0022	143
83.0252	252
94.0047	129
110.0355	935
111.0192	164
121.9998	64
123.0073	254
137.02229	1000
138.03	151
180.02789	336
195.0518	66

NAME: S-Sulforaphene
PRECURSORMZ: 174.0052798
PRECURSORTYPE: [M-H]-
FORMULA: C6H9NOS2
Ontology: Sulfoxides
INCHIKEY: QKGJFQMGPDVOQE-HWKANZRONA-N
SMILES: CS(=O)\C=C\CCN=C=S
RETENTIONTIME: 
CCS: 137.9856049
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
110.0065	426
112.9933	496
128.01711	220
143.8969	215
158.9809	1000
174.0047	712

NAME: 4-Nitrophenyl phosphate
PRECURSORMZ: 217.9859974
PRECURSORTYPE: [M-H]-
FORMULA: C6H6NO6P
Ontology: Phenyl phosphates
INCHIKEY: XZKIHKMTEMTJQX-UHFFFAOYSA-N
SMILES: OP(O)(=O)OC1=CC=C(C=C1)N(=O)=O
RETENTIONTIME: 
CCS: 137.9125002
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
78.9446	1000

NAME: Sebacate
PRECURSORMZ: 201.1132326
PRECURSORTYPE: [M-H]-
FORMULA: C10H18O4
Ontology: Medium-chain fatty acids
INCHIKEY: CXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES: OC(=O)CCCCCCCCC(O)=O
RETENTIONTIME: 
CCS: 148.4466207
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
111.0821	65
139.1134	1000
183.10381	520
201.1127	942

NAME: Hesperidin
PRECURSORMZ: 609.1824939
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: QUQPHWDTPGMPEX-QJBIFVCTSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 228.0515203
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
151.0051	67
164.0128	114
242.0609	66
286.05179	90
301.07349	1000
609.18188	379

NAME: N-Acetylglutamate
PRECURSORMZ: 188.056446
PRECURSORTYPE: [M-H]-
FORMULA: C7H11NO5
Ontology: Glutamic acid and derivatives
INCHIKEY: RFMMMVDNIPUKGG-YFKPBYRVSA-N
SMILES: CC(=O)N[C@@H](CCC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 137.2412138
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
100.0766	214
102.0561	1000
128.0347	993
144.0657	323
146.0462	98
170.0453	317
188.05589	678

NAME: SUCCINIC ACID
PRECURSORMZ: 117.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C4H6O4
Ontology: Dicarboxylic acids and derivatives
INCHIKEY: KDYFGRWQOYBRFD-UHFFFAOYSA-N
SMILES: OC(=O)CCC(O)=O
RETENTIONTIME: 
CCS: 123.254263
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
73.0296	1000
99.0086	114
117.0188	561

NAME: 4-Pyridoxate
PRECURSORMZ: 182.0458813
PRECURSORTYPE: [M-H]-
FORMULA: C8H9NO4
Ontology: Pyridinecarboxylic acids
INCHIKEY: HXACOUQIXZGNBF-UHFFFAOYSA-N
SMILES: CC1=C(O)C(C(O)=O)=C(CO)C=N1
RETENTIONTIME: 
CCS: 135.626139
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
108.0458	725
138.0558	1000
182.04539	487

NAME: 3-Chloro-L-tyrosine
PRECURSORMZ: 214.0276444
PRECURSORTYPE: [M-H]-
FORMULA: C9H10ClNO3
Ontology: Tyrosine and derivatives
INCHIKEY: ACWBBAGYTKWBCD-ZETCQYMHSA-N
SMILES: N[C@@H](CC1=CC(Cl)=C(O)C=C1)C(O)=O
RETENTIONTIME: 
CCS: 145.6636431
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
72.0097	147
89.0396	178
117.0339	588
134.0603	96
153.0103	271
197.0006	590
214.0271	1000

NAME: Mucate
PRECURSORMZ: 209.0302908
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O8
Ontology: Glucuronic acid derivatives
INCHIKEY: DSLZVSRJTYRBFB-DUHBMQHGNA-N
SMILES: O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 135.2008683
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
71.0149	267
72.9944	103
85.0297	1000
133.01131	139
191.01891	185
197.80499	92
209.0298	614

NAME: MALEIC ACID
PRECURSORMZ: 115.0036821
PRECURSORTYPE: [M-H]-
FORMULA: C4H4O4
Ontology: Dicarboxylic acids and derivatives
INCHIKEY: VZCYOOQTPOCHFL-UPHRSURJSA-N
SMILES: OC(=O)\C=C/C(O)=O
RETENTIONTIME: 
CCS: 121.1574639
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
71.0156	1000
114.9329	55
115.0032	461

NAME: 1-methoxyindole-3-carbaldehyde
PRECURSORMZ: 174.056052
PRECURSORTYPE: [M-H]-
FORMULA: C10H9NO2
Ontology: Indoles
INCHIKEY: NFGIENSPALNOON-UHFFFAOYSA-N
SMILES: CON1C=C(C=O)C2=CC=CC=C12
RETENTIONTIME: 
CCS: 141.1296398
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
131.0385	180
143.8994	63
159.03391	1000
174.0555	420

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
255.0311	264
283.02591	717
284.0325	133
285.0416	1000
286.047	123
430.0936	236
431.1004	490
432.10791	73
577.1557	756

NAME: Xanthine
PRECURSORMZ: 151.0261489
PRECURSORTYPE: [M-H]-
FORMULA: C5H4N4O2
Ontology: Xanthines
INCHIKEY: LRFVTYWOQMYALW-UHFFFAOYSA-N
SMILES: OC1=NC2=C(N=CN2)C(O)=N1
RETENTIONTIME: 
CCS: 125.6820425
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
108.0203	583
151.0256	1000

NAME: Ononin
PRECURSORMZ: 429.1191058
PRECURSORTYPE: [M-H]-
FORMULA: C22H22O9
Ontology: Isoflavonoid O-glycosides
INCHIKEY: MGJLSBDCWOSMHL-MIUGBVLSSA-N
SMILES: COC1=CC=C(C=C1)C1=COC2=C(C=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C1=O
RETENTIONTIME: 
CCS: 198.3825006
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
162.9133	60
223.07001	87
251.0708	123
252.0762	526
267.10031	1000
293.8576	53
341.10861	50
429.11859	217

NAME: Ononin
PRECURSORMZ: 429.1191058
PRECURSORTYPE: [M-H]-
FORMULA: C22H22O9
Ontology: Isoflavonoid O-glycosides
INCHIKEY: MGJLSBDCWOSMHL-MIUGBVLSSA-N
SMILES: COC1=CC=C(C=C1)C1=COC2=C(C=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C1=O
RETENTIONTIME: 
CCS: 198.3825006
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
252.0778	1000
267.1026	604
281.05789	95
341.1116	105
355.09698	73
429.11859	140

NAME: Okanin-4'-O-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid O-glycosides
INCHIKEY: XGEYXJDOVMEJNG-HTFDPZBKSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C(O)=C(C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 228.0730512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
107.0148	67
123.0098	94
134.03841	38
135.0457	1000
151.00459	550
269.0481	98
287.05759	488
313.0596	34
431.10101	49
449.1084	487

NAME: Isosakuranetin-7-O-neohesperidoside
PRECURSORMZ: 593.1875793
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: NLAWPKPYBMEWIR-SKYQDXIQSA-N
SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 225.5744612
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
151.00481	104
164.0128	131
270.056	93
285.07819	1000
593.18707	874

NAME: Quercetin-4'-glucoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid O-glycosides
INCHIKEY: OIUBYZLTFSLSBY-HMGRVEAOSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 218.6169489
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
107.0145	114
121.0301	98
151.004	453
178.9991	183
300.02869	229
301.03629	1000
463.08771	328

NAME: Syringetin-3-O-galactoside
PRECURSORMZ: 507.1144143
PRECURSORTYPE: [M-H]-
FORMULA: C23H24O13
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JMFWYRWPJVEZPV-UOCKATJYSA-N
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 231.2672196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 16
230.0242	53
241.017	95
242.0246	230
258.01959	214
270.02051	84
272.03571	52
273.04321	241
286.0148	146
287.05551	68
301.039	217
315.03339	51
316.06119	79
329.03439	125
344.05609	540
345.06549	119
507.11389	1000

NAME: Syringetin-3-O-galactoside
PRECURSORMZ: 507.1144143
PRECURSORTYPE: [M-H]-
FORMULA: C23H24O13
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JMFWYRWPJVEZPV-UOCKATJYSA-N
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 231.2672196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 16
241.015	57
242.022	101
258.0174	77
269.00931	57
270.01709	65
273.04071	594
286.01321	61
287.0563	126
301.03549	465
315.03949	84
316.05951	253
329.03101	277
330.0394	108
344.05399	1000
345.06241	161
507.11389	38

NAME: METHYL DIHYDROJASMONATE
PRECURSORMZ: 225.1496181
PRECURSORTYPE: [M-H]-
FORMULA: C13H22O3
Ontology: Jasmonic acids
INCHIKEY: KVWWIYGFBYDJQC-UHFFFAOYNA-N
SMILES: CCCCCC1C(CC(=O)OC)CCC1=O
RETENTIONTIME: 
CCS: 165.5650132
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 17
74.9912	697
75.9891	56
76.9708	168
76.9907	132
132.978	63
134.9567	1000
147.8949	87
149.00771	277
150.0112	57
150.99541	315
152.9689	221
164.8958	152
178.9294	704
192.9431	206
193.953	53
208.97791	748
225.0274	63

NAME: Hinokitiol
PRECURSORMZ: 163.0764531
PRECURSORTYPE: [M-H]-
FORMULA: C10H12O2
Ontology: Tropolones
INCHIKEY: FUWUEFKEXZQKKA-UHFFFAOYSA-N
SMILES: CC(C)C1=CC(=O)C(O)=CC=C1
RETENTIONTIME: 
CCS: 134.9782903
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
119.0747	237
145.9212	485
162.927	1000
163.0759	98

NAME: Hinokitiol
PRECURSORMZ: 163.0764531
PRECURSORTYPE: [M-H]-
FORMULA: C10H12O2
Ontology: Tropolones
INCHIKEY: FUWUEFKEXZQKKA-UHFFFAOYSA-N
SMILES: CC(C)C1=CC(=O)C(O)=CC=C1
RETENTIONTIME: 
CCS: 134.9782903
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
119.0682	52
145.91319	1000
162.9191	97

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
243.0311	117
255.03149	83
271.0256	223
272.03241	54
285.04251	52
299.02109	324
300.02869	323
314.04529	371
315.05209	843
316.0575	117
623.16119	1000

NAME: Farnesol (mixture of isomers)
PRECURSORMZ: 221.191089
PRECURSORTYPE: [M-H]-
FORMULA: C15H26O
Ontology: Sesquiterpenoids
INCHIKEY: CRDAMVZIKSXKFV-YFVJMOTDSA-N
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CO
RETENTIONTIME: 
CCS: 159.0943422
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
143.92	224
144.91969	155
145.9212	346
160.9231	672
162.925	1000
204.8963	155
205.8968	431
220.905	879

NAME: Kaempferol-3-O-alpha-L-arabinoside
PRECURSORMZ: 417.0827203
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RNVUDWOQYYWXBJ-IEGSVRCHSA-N
SMILES: O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 194.2118837
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
183.04539	98
227.0349	902
255.0304	906
256.03671	127
284.03271	889
285.04059	266
417.08221	1000

NAME: Guanosine-3',5'-cyclic monophosphate
PRECURSORMZ: 344.0401582
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N5O7P
Ontology: 3',5'-cyclic purine nucleotides
INCHIKEY: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: O[C@H]1[C@@H](O[C@@H]2COP(O)(=O)O[C@@H]12)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 169.0791499
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
78.9604	482
96.9707	63
107.0371	55
108.0212	126
133.0162	602
150.0426	1000
344.03961	942

NAME: GAMMA-TERPINENE
PRECURSORMZ: 135.117924
PRECURSORTYPE: [M-H]-
FORMULA: C10H16
Ontology: Branched unsaturated hydrocarbons
INCHIKEY: YKFLAYDHMOASIY-UHFFFAOYSA-N
SMILES: CC(C)C1=CCC(C)=CC1
RETENTIONTIME: 
CCS: 132.4329266
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
89.0892	479
108.0789	108
117.0988	104
134.1096	1000
135.1174	677

NAME: 3-Indoxyl sulfate
PRECURSORMZ: 212.0023024
PRECURSORTYPE: [M-H]-
FORMULA: C8H7NO4S
Ontology: Arylsulfates
INCHIKEY: BXFFHSIDQOFMLE-UHFFFAOYSA-N
SMILES: OS(=O)(=O)OC1=CNC2=CC=CC=C12
RETENTIONTIME: 
CCS: 145.8243931
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
79.9588	1000
80.9665	529
132.04601	534
212.0018	981

NAME: 3-Hydroxy-3-Methylglutaric acid
PRECURSORMZ: 161.0455469
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O5
Ontology: Hydroxy fatty acids
INCHIKEY: NPOAOTPXWNWTSH-UHFFFAOYSA-N
SMILES: CC(O)(CC(O)=O)CC(O)=O
RETENTIONTIME: 
CCS: 131.1767073
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
57.036	189
99.045	1000
101.0238	285
143.8891	167
160.8419	688
160.89169	375
161.045	612

NAME: Isobutyryl coenzyme A (C4:0) lithium salt
PRECURSORMZ: 836.1497986
PRECURSORTYPE: [M-H]-
FORMULA: C25H42N7O17P3S
Ontology: Acyl CoAs
INCHIKEY: AEWHYWSPVRZHCT-NNYIDDMCSA-N
SMILES: CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
RETENTIONTIME: 
CCS: 251.4005735
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
78.9599	135
134.0493	75
158.925	114
272.95761	67
328.04861	47
408.01129	201
409.1254	85
426.02051	117
489.08221	126
507.10281	52
756.17572	89
836.14929	1000

NAME: Methylsuccinic acid
PRECURSORMZ: 131.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C5H8O4
Ontology: Methyl-branched fatty acids
INCHIKEY: WXUAQHNMJWJLTG-UHFFFAOYNA-N
SMILES: CC(CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 124.2114518
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
87.0455	1000
131.0345	497

NAME: Ethanolamine phosphate
PRECURSORMZ: 140.0118182
PRECURSORTYPE: [M-H]-
FORMULA: C2H8NO4P
Ontology: Phosphoethanolamines
INCHIKEY: SUHOOTKUPISOBE-UHFFFAOYSA-N
SMILES: NCCOP(O)(O)=O
RETENTIONTIME: 
CCS: 127.3610588
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78.9599	1000
140.01131	123

NAME: Glyceric acid
PRECURSORMZ: 105.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C3H6O4
Ontology: Sugar acids and derivatives
INCHIKEY: RBNPOMFGQQGHHO-UWTATZPHSA-N
SMILES: OC[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 120.699586
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
72.994	98
75.0098	122
105.0188	1000

NAME: DL-5-Hydroxylysine
PRECURSORMZ: 161.0931658
PRECURSORTYPE: [M-H]-
FORMULA: C6H14N2O3
Ontology: Alpha amino acids
INCHIKEY: YSMODUONRAFBET-UHFFFAOYNA-N
SMILES: NCC(O)CCC(N)C(O)=O
RETENTIONTIME: 
CCS: 130.4429096
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
115.0874	111
125.0718	57
143.08231	138
143.8905	173
160.843	152
160.89259	411
161.09261	1000

NAME: L-3-Methylhistidine
PRECURSORMZ: 168.0778501
PRECURSORTYPE: [M-H]-
FORMULA: C7H11N3O2
Ontology: Histidine and derivatives
INCHIKEY: JDHILDINMRGULE-LURJTMIESA-N
SMILES: CN1C=NC=C1C[C@H](N)C(O)=O
RETENTIONTIME: 
CCS: 134.3706267
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
72.0102	101
107.0621	50
151.0513	412
168.0773	1000

NAME: DL-p-Hydroxyphenyllactic acid
PRECURSORMZ: 181.0506323
PRECURSORTYPE: [M-H]-
FORMULA: C9H10O4
Ontology: Phenylpropanoic acids
INCHIKEY: JVGVDSSUAVXRDY-UHFFFAOYNA-N
SMILES: OC(CC1=CC=C(O)C=C1)C(O)=O
RETENTIONTIME: 
CCS: 137.895121
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
72.994	159
119.0507	487
134.037	219
135.0452	754
163.03979	829
180.85851	91
181.05009	1000

NAME: Glycyrrhizate
PRECURSORMZ: 821.3965094
PRECURSORTYPE: [M-H]-
FORMULA: C42H62O16
Ontology: Triterpene saponins
INCHIKEY: LPLVUJXQOOQHMX-QWBHMCJMSA-N
SMILES: CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 244.1261022
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
351.0589	294
821.396	1000

NAME: 3-Hydroxykynurenine
PRECURSORMZ: 223.0724304
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N2O4
Ontology: Alkyl-phenylketones
INCHIKEY: VCKPUUFAIGNJHC-UHFFFAOYNA-N
SMILES: NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O
RETENTIONTIME: 
CCS: 147.3516451
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 13
108.0652	143
134.0891	241
144.073	242
147.0609	742
160.0722	343
160.8744	233
162.0872	1000
162.8725	317
164.8728	191
188.07091	248
197.8502	157
206.08791	636
223.0719	201

NAME: 3-FORMYLINDOLE
PRECURSORMZ: 144.0454873
PRECURSORTYPE: [M-H]-
FORMULA: C9H7NO
Ontology: Indoles
INCHIKEY: OLNJUISKUQQNIM-UHFFFAOYSA-N
SMILES: O=CC1=CNC2=CC=CC=C12
RETENTIONTIME: 
CCS: 128.1238663
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
115.0453	58
144.04491	1000

NAME: GLUTARIC ACID
PRECURSORMZ: 131.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C5H8O4
Ontology: Dicarboxylic acids and derivatives
INCHIKEY: JFCQEDHGNNZCLN-UHFFFAOYSA-N
SMILES: OC(=O)CCCC(O)=O
RETENTIONTIME: 
CCS: 126.4769853
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
87.0453	1000
113.0249	131
131.0345	420

NAME: Adenosine 3':5'-cyclicmonophosphate
PRECURSORMZ: 328.0452436
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N5O6P
Ontology: 3',5'-cyclic purine nucleotides
INCHIKEY: IVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 167.0918046
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78.9723	264
107.0534	99
134.06779	1000
328.09479	539

NAME: Maritimetin-6-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Aurone O-glycosides
INCHIKEY: SYRURBPRFQUYQS-RHEJLWEFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)\C(O3)=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 216.6868295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
133.0298	189
135.0457	153
285.04129	1000
447.0928	270

NAME: 3,5-Dibromo-L-tyrosine
PRECURSORMZ: 335.8876425
PRECURSORTYPE: [M-H]-
FORMULA: C9H9Br2NO3
Ontology: Tyrosine and derivatives
INCHIKEY: COESHZUDRKCEPA-ZETCQYMHSA-N
SMILES: N[C@@H](CC1=CC(Br)=C(O)C(Br)=C1)C(O)=O
RETENTIONTIME: 
CCS: 156.7979205
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78.92	1000
261.8645	94
274.8714	189
335.88708	387

NAME: 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOIC ACID
PRECURSORMZ: 223.061197
PRECURSORTYPE: [M-H]-
FORMULA: C11H12O5
Ontology: Hydroxycinnamic acids
INCHIKEY: PCMORTLOPMLEFB-ONEGZZNKSA-N
SMILES: COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 148.2422518
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
93.0364	816
121.031	824
135.0472	169
149.0258	876
163.0419	225
164.0498	934
165.0217	217
179.07381	174
193.0166	869
208.04021	1000
223.0607	912

NAME: D-(+)-Malic acid
PRECURSORMZ: 133.0142468
PRECURSORTYPE: [M-H]-
FORMULA: C4H6O5
Ontology: Beta hydroxy acids and derivatives
INCHIKEY: BJEPYKJPYRNKOW-UWTATZPHSA-N
SMILES: O[C@H](CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 122.6885198
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
71.0146	348
72.9935	129
89.0249	59
115.0028	1000
133.0137	530

NAME: cis-Aconitate
PRECURSORMZ: 173.0091614
PRECURSORTYPE: [M-H]-
FORMULA: C6H6O6
Ontology: Tricarboxylic acids and derivatives
INCHIKEY: GTZCVFVGUGFEME-IWQZZHSRSA-N
SMILES: OC(=O)C\C(=C\C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 129.6078048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
85.0291	1000
129.01649	281

NAME: Kaempferol-3-O-(6""-p-coumaroyl)-glucoside
PRECURSORMZ: 593.1300644
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O13
Ontology: Flavonoid 3-O-p-coumaroyl glycosides
INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 226.2850981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
145.03081	90
151.0036	46
255.0307	107
256.03799	43
257.04959	46
284.03421	986
285.04251	1000
447.09521	39
593.12952	38

NAME: Methyl 5-chloro-5-oxovalerate
PRECURSORMZ: 163.0167453
PRECURSORTYPE: [M-H]-
FORMULA: C6H9ClO3
Ontology: Fatty acid methyl esters
INCHIKEY: JCAZSWWHFJVFPP-UHFFFAOYSA-N
SMILES: COC(=O)CCCC(Cl)=O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
145.83051	1000
162.8287	101

NAME: N-GLYCYLGLYCINE
PRECURSORMZ: 131.0462156
PRECURSORTYPE: [M-H]-
FORMULA: C4H8N2O3
Ontology: Dipeptides
INCHIKEY: YMAWOPBAYDPSLA-UHFFFAOYSA-N
SMILES: NCC(O)=NCC(O)=O
RETENTIONTIME: 
CCS: 123.5930763
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
74.0255	605
87.0562	688
129.8701	148
130.87891	93
131.0457	1000

NAME: D-Tartaric acid
PRECURSORMZ: 149.0091614
PRECURSORTYPE: [M-H]-
FORMULA: C4H6O6
Ontology: Sugar acids and derivatives
INCHIKEY: FEWJPZIEWOKRBE-LWMBPPNESA-N
SMILES: O[C@@H]([C@H](O)C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 122.508185
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
59.0158	85
72.9935	302
74.9899	59
87.0094	652
103.0044	87
104.9287	74
148.903	178
149.00861	1000

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
299.01929	83
300.02719	117
314.04251	464
315.05042	1000
316.05551	152
623.16119	103

NAME: L-(-)-Mandelic acid
PRECURSORMZ: 151.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O3
Ontology: Benzene and substituted derivatives
INCHIKEY: IWYDHOAUDWTVEP-SSDOTTSWSA-N
SMILES: O[C@@H](C(O)=O)C1=CC=CC=C1
RETENTIONTIME: 
CCS: 128.8584023
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
107.0502	416
151.03951	1000

NAME: Glyceric acid
PRECURSORMZ: 105.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C3H6O4
Ontology: Sugar acids and derivatives
INCHIKEY: RBNPOMFGQQGHHO-UWTATZPHSA-N
SMILES: OC[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 120.699586
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
72.9937	96
75.0082	99
105.0188	1000

NAME: MANDELIC ACID
PRECURSORMZ: 151.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O3
Ontology: Benzene and substituted derivatives
INCHIKEY: IWYDHOAUDWTVEP-UHFFFAOYNA-N
SMILES: OC(C(O)=O)C1=CC=CC=C1
RETENTIONTIME: 
CCS: 128.8584023
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
107.0502	420
148.9006	34
151.03951	1000

NAME: N-Tigloylglycine
PRECURSORMZ: 156.0666167
PRECURSORTYPE: [M-H]-
FORMULA: C7H11NO3
Ontology: N-acyl-alpha amino acids
INCHIKEY: WRUSVQOKJIDBLP-HWKANZROSA-N
SMILES: C\C=C(/C)C(=O)NCC(O)=O
RETENTIONTIME: 
CCS: 134.7958912
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
74.0258	175
96.0463	88
110.0617	64
112.0772	422
156.0661	1000

NAME: (-)-RIBOFLAVIN
PRECURSORMZ: 375.1310079
PRECURSORTYPE: [M-H]-
FORMULA: C17H20N4O6
Ontology: Flavins
INCHIKEY: AUNGANRZJHBGPY-SCRDCRAPSA-N
SMILES: CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(=O)N=C(O)C1=N2
RETENTIONTIME: 
CCS: 184.524568
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
212.0835	213
241.07359	129
243.0878	55
255.0891	1000
375.13049	179

NAME: Syringaldehyde
PRECURSORMZ: 181.0506323
PRECURSORTYPE: [M-H]-
FORMULA: C9H10O4
Ontology: Methoxyphenols
INCHIKEY: KCDXJAYRVLXPFO-UHFFFAOYSA-N
SMILES: COC1=CC(C=O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 147.0736695
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
123.0081	425
151.0027	980
166.02631	1000
181.05009	374

NAME: Methylsuccinic acid
PRECURSORMZ: 131.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C5H8O4
Ontology: Methyl-branched fatty acids
INCHIKEY: WXUAQHNMJWJLTG-UHFFFAOYNA-N
SMILES: CC(CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 124.2114518
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
87.0453	1000
131.0345	513

NAME: trans-Zeatin riboside
PRECURSORMZ: 350.1469923
PRECURSORTYPE: [M-H]-
FORMULA: C15H21N5O5
Ontology: Purine nucleosides
INCHIKEY: GOSWTRUMMSCNCW-HNNGNKQASA-N
SMILES: C\C(CO)=C/CNC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 180.7582032
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
107.036	80
133.0396	96
134.04691	1000
200.0946	64
218.1049	425
266.08939	294
350.14651	199

NAME: 2-Methylglutaric acid
PRECURSORMZ: 145.0506323
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O4
Ontology: Methyl-branched fatty acids
INCHIKEY: AQYCMVICBNBXNA-UHFFFAOYNA-N
SMILES: CC(CCC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 129.4696148
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
83.0503	133
101.0606	1000
145.05009	606

NAME: 3-FORMYLINDOLE
PRECURSORMZ: 144.0454873
PRECURSORTYPE: [M-H]-
FORMULA: C9H7NO
Ontology: Indoles
INCHIKEY: OLNJUISKUQQNIM-UHFFFAOYSA-N
SMILES: O=CC1=CNC2=CC=CC=C12
RETENTIONTIME: 
CCS: 128.1238663
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
65.9999	72
114.0352	146
115.0424	884
116.0507	201
117.0346	64
126.0344	244
142.0302	77
144.04491	1000

NAME: DL-3-Aminoisobutyric acid
PRECURSORMZ: 102.056052
PRECURSORTYPE: [M-H]-
FORMULA: C4H9NO2
Ontology: Beta amino acids and derivatives
INCHIKEY: QCHPKSFMDHPSNR-UHFFFAOYNA-N
SMILES: CC(CN)C(O)=O
RETENTIONTIME: 
CCS: 124.7120496
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
73.0306	332
102.0555	1000

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
151.0043	200
243.0318	202
255.0321	405
271.0267	723
300.02921	1000
301.03741	810
447.09271	976

NAME: Uridine 5'-diphosphoglucuronic acid
PRECURSORMZ: 579.0270094
PRECURSORTYPE: [M-H]-
FORMULA: C15H22N2O18P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HDYANYHVCAPMJV-LXQIFKJMSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O
RETENTIONTIME: 
CCS: 208.4689059
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 15
78.9602	564
96.9703	203
111.0203	302
158.92529	691
174.9807	33
192.9915	48
211.00301	33
254.992	235
272.95679	168
290.96829	30
305.0202	112
323.0293	352
384.98749	141
402.99579	662
579.02649	1000

NAME: Methyl 5-chloro-5-oxovalerate
PRECURSORMZ: 163.0167453
PRECURSORTYPE: [M-H]-
FORMULA: C6H9ClO3
Ontology: Fatty acid methyl esters
INCHIKEY: JCAZSWWHFJVFPP-UHFFFAOYSA-N
SMILES: COC(=O)CCCC(Cl)=O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
145.8568	451
162.8555	1000

NAME: Delphinidin-3-O-beta-glucopyranoside
PRECURSORMZ: 463.087651
PRECURSORTYPE: [M-2H]-
FORMULA: C21H21O12
Ontology: Anthocyanidin-3-O-glycosides
INCHIKEY: XENHPQQLDPAYIJ-PEVLUNPASA-O
SMILES: OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
125.0252	160
147.0079	91
227.03371	91
255.03059	109
271.02689	187
299.01971	136
300.02841	1000
301.03571	466
463.08771	742

NAME: kaempferol-3-O-robinoside-7-O-rhamnoside
PRECURSORMZ: 739.2091026
PRECURSORTYPE: [M-H]-
FORMULA: C33H40O19
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PEFASEPMJYRQBW-HKWQTAEVSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 247.3258482
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
255.0327	95
283.02759	363
284.03601	449
285.04459	370
430.09509	139
593.15289	1000
739.20862	817

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
299.02109	124
300.0289	154
314.04419	554
315.052	1000
623.16132	97

NAME: Delphinidin
PRECURSORMZ: 301.0348276
PRECURSORTYPE: [M-2H]-
FORMULA: C15H11O7
Ontology: 7-hydroxyflavonoids
INCHIKEY: JKHRCGUTYDNCLE-UHFFFAOYSA-O
SMILES: OC1=CC2=[O+]C(=C(O)C=C2C(O)=C1)C1=CC(O)=C(O)C(O)=C1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
156.89931	369
160.894	308
208.9769	208
268.95169	207
283.0015	671
284.9957	372
300.7894	338
300.9888	207
301.03491	1000

NAME: Kaempferol-3-O-rutinoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RTATXGUCZHCSNG-QHWHWDPRSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 224.998807
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
255.0305	82
284.0322	784
285.04059	1000
593.15057	107

NAME: 2'-Deoxyguanosine 5'-monophosphate
PRECURSORMZ: 346.0558083
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O7P
Ontology: Purine 2'-deoxyribonucleoside monophosphates
INCHIKEY: LTFMZDNNPPEQNG-KVQBGUIXSA-N
SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 170.380721
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78.9598	1000
96.97	158
133.0154	146
150.0415	171
346.0553	416

NAME: D-(+)-Raffinose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.4958187
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
59.016	176
71.0156	373
87.0101	110
89.0256	384
101.0254	388
113.0253	199
161.0463	149
179.05701	578
221.06841	446
503.16119	1000

NAME: Kaempferol-7-neohesperidoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 239.0670965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
151.00391	30
284.03381	137
285.04141	1000
285.3139	11
285.46341	20
286.04581	12
593.15057	17

NAME: SUCCINIC ACID
PRECURSORMZ: 117.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C4H6O4
Ontology: Dicarboxylic acids and derivatives
INCHIKEY: KDYFGRWQOYBRFD-UHFFFAOYSA-N
SMILES: OC(=O)CCC(O)=O
RETENTIONTIME: 
CCS: 123.254263
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
73.0307	1000
99.0091	140
99.9267	107
116.927	303
117.0188	639

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 13
151.0042	171
178.99899	83
227.0368	266
243.0318	161
255.0316	524
256.03781	57
271.02689	612
272.03159	56
284.03531	194
285.0426	84
300.02951	858
301.0376	686
447.09271	1000

NAME: D-Arabinose-5-phosphate disodium salt
PRECURSORMZ: 229.0118778
PRECURSORTYPE: [M-H]-
FORMULA: C5H11O8P
Ontology: Pentose phosphates
INCHIKEY: PPQRONHOSHZGFQ-UHFFFAOYNA-N
SMILES: OC(COP(O)(O)=O)C(O)C(O)C=O
RETENTIONTIME: 
CCS: 140.3608267
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78.9593	770
96.9692	1000
138.9789	148
229.0114	101

NAME: Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside)
PRECURSORMZ: 609.1455598
PRECURSORTYPE: [M-2H]-
FORMULA: C27H31O16
Ontology: Anthocyanidin-3-O-glycosides
INCHIKEY: PLKUTZNSKRWCCA-LTSKFBHWSA-O
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
125.0249	105
299.02081	97
300.02899	711
301.03729	262
609.14563	1000

NAME: DL-alpha,epsilon-Diaminopimelic acid
PRECURSORMZ: 189.0880804
PRECURSORTYPE: [M-H]-
FORMULA: C7H14N2O4
Ontology: Alpha amino acids
INCHIKEY: GMKMEZVLHJARHF-UHFFFAOYNA-N
SMILES: NC(CCCC(N)C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 136.6044161
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
111.046	124
127.0871	92
128.0717	390
171.07629	184
189.0876	1000

NAME: DL-Glyceraldehyde 3-phosphate
PRECURSORMZ: 168.9907484
PRECURSORTYPE: [M-H]-
FORMULA: C3H7O6P
Ontology: Glyceraldehyde-3-phosphates
INCHIKEY: LXJXRIRHZLFYRP-UHFFFAOYNA-N
SMILES: OC(COP(O)(O)=O)C=O
RETENTIONTIME: 
CCS: 128.9782361
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 16
78.96	640
79.3471	11
96.8608	11
96.9053	10
96.9364	13
96.9696	1000
97.0702	13
97.145	15
97.4832	11
97.8412	12
97.9124	12
98.0524	14
98.1009	11
98.9025	11
150.983	58
168.9902	21

NAME: Maltotriose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: FYGDTMLNYKFZSV-DZOUCCHMSA-N
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.2509152
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 25
59.0151	144
71.0147	343
73.0301	353
81.0348	43
83.0136	90
85.0297	56
87.0095	33
89.0244	192
97.0291	269
101.0241	657
113.0235	161
115.0373	70
119.034	72
125.0232	55
131.033	51
143.0343	147
161.04469	1000
179.0545	411
221.0663	320
263.07611	87
281.08469	109
341.10809	187
383.1171	216
425.12531	87
503.16119	40

NAME: D-Erythrose-4-phosphate sodium salt
PRECURSORMZ: 199.0013131
PRECURSORTYPE: [M-H]-
FORMULA: C4H9O7P
Ontology: Monosaccharide phosphates
INCHIKEY: NGHMDNPXVRFFGS-UHFFFAOYNA-N
SMILES: OC(COP(O)(O)=O)C(O)C=O
RETENTIONTIME: 
CCS: 134.1567753
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78.9602	717
96.9703	1000
138.98	85
154.9088	32
199.00079	33

NAME: Glucose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-GASJEMHNSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78.9597	505
96.9693	1000
138.9792	63
259.02191	140

NAME: DL-threo-beta-Methylaspartic acid
PRECURSORMZ: 146.0458813
PRECURSORTYPE: [M-H]-
FORMULA: C5H9NO4
Ontology: L-alpha-amino acids
INCHIKEY: LXRUAYBIUSUULX-UHFFFAOYNA-N
SMILES: CC(C(N)C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 126.7909553
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
85.0295	301
102.056	820
129.01849	123
146.04539	1000

NAME: (+-)-Taxifolin
PRECURSORMZ: 303.0510262
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O7
Ontology: Flavanonols
INCHIKEY: CXQWRCVTCMQVQX-LSDHHAIUSA-N
SMILES: O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 168.2785531
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
124	302
125	1000
149	68
151	196
153	89
176	98
180	50
199	49
217	46
275	52
285	217
303	307

NAME: Gluconate
PRECURSORMZ: 195.0510262
PRECURSORTYPE: [M-H]-
FORMULA: C6H12O7
Ontology: Medium-chain hydroxy acids and derivatives
INCHIKEY: RGHNJXZEOKUKBD-SQOUGZDYSA-N
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 134.0914505
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
59.0153	71
71.0149	85
75.0096	777
85.0304	81
87.0081	151
99.0085	248
129.0188	542
177.04041	51
195.05051	1000

NAME: Pyridoxal 5-phosphate
PRECURSORMZ: 246.0172975
PRECURSORTYPE: [M-H]-
FORMULA: C8H10NO6P
Ontology: Pyridoxals and derivatives
INCHIKEY: NGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES: CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=N1
RETENTIONTIME: 
CCS: 147.7236448
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78.96	690
96.9697	1000
246.0168	119

NAME: alpha-D-Galactose-1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78.96	1000
96.9702	346
138.9801	72
241.0123	77
259.02191	394

NAME: D-(-)-Quinic acid
PRECURSORMZ: 191.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C7H12O6
Ontology: Quinic acids and derivatives
INCHIKEY: AAWZDTNXLSGCEK-LNVDRNJUSA-N
SMILES: O[C@@H]1CC(O)(C[C@@H](O)C1O)C(O)=O
RETENTIONTIME: 
CCS: 136.0426542
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
85.0301	263
93.0353	93
191.0556	1000

NAME: Adenosine 3'-monophosphate
PRECURSORMZ: 346.0558083
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O7P
Ontology: Ribonucleoside 3'-phosphates
INCHIKEY: LNQVTSROQXJCDD-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 169.5964052
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78.9602	1000
96.9704	259
134.0473	572
211.0013	956
346.0553	491

NAME: Scopoletin
PRECURSORMZ: 191.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C10H8O4
Ontology: 7-hydroxycoumarins
INCHIKEY: RODXRVNMMDRFIK-UHFFFAOYSA-N
SMILES: COC1=C(O)C=C2OC(=O)C=CC2=C1
RETENTIONTIME: 
CCS: 139.9525062
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
104.0268	344
120.0218	106
148.0159	281
176.0106	1000
191.0345	352

NAME: Quercetin-3-D-xyloside
PRECURSORMZ: 433.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: PZZRDJXEMZMZFD-DUYPVGENSA-N
SMILES: O[C@@H]1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 215.6517048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
151.0056	120
179.0009	59
199.0434	51
227.0377	80
243.0329	233
255.0331	369
271.02759	767
300.03	1000
301.03909	590
433.07709	704

NAME: Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside)
PRECURSORMZ: 609.1455598
PRECURSORTYPE: [M-2H]-
FORMULA: C27H31O16
Ontology: Anthocyanidin-3-O-glycosides
INCHIKEY: PLKUTZNSKRWCCA-LTSKFBHWSA-O
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
125.0246	108
299.0199	36
300.02859	1000
301.03641	326
315.05179	57
609.14563	44

NAME: Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside
PRECURSORMZ: 887.224598
PRECURSORTYPE: [M-2H]-
FORMULA: C41H45O22
Ontology: Anthocyanidin 3-O-6-p-coumaroyl glycosides
INCHIKEY: JSYDBTWJIIAZPU-NEVABJEQSA-O
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
283.026	194
284.03339	1000
285.0405	61
339.05161	87
446.08691	171
725.172	968
887.22461	878

NAME: 1-O-b-D-glucopyranosyl sinapate
PRECURSORMZ: 385.1140204
PRECURSORTYPE: [M-H]-
FORMULA: C17H22O10
Ontology: Hydroxycinnamic acid glycosides
INCHIKEY: XRKBRPFTFKKHEF-DGDBGZAXSA-N
SMILES: COC1=CC(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 186.3413523
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
71.0151	56
91.0194	65
119.0138	150
147.0079	90
149.02409	70
164.04739	81
175.00301	334
190.02631	698
205.04939	1000
223.0609	218
247.0612	90
385.11349	323

NAME: Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside trifluoroacetate salt
PRECURSORMZ: 931.2508128
PRECURSORTYPE: [M-2H]-
FORMULA: C43H49O23
Ontology: Anthocyanidin-5-O-glycosides
INCHIKEY: BXEZTCOKOLHMKY-CHYZIXFFSA-O
SMILES: COC1=CC(=CC(O)=C1O)C1=C(OC2O[C@H](COC3O[C@@H](C)[C@H](OC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 14
125.0238	104
207.0256	31
299.02499	65
300.02951	46
313.0379	54
314.04379	332
315.05161	813
329.073	35
476.0928	54
477.1069	567
623.16412	177
643.17859	36
769.19733	641
931.25092	1000

NAME: Kaempferol-3-O-(6""-p-coumaroyl)-glucoside
PRECURSORMZ: 593.1300644
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O13
Ontology: Flavonoid 3-O-p-coumaroyl glycosides
INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 226.2850981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
227.035	204
255.0307	383
284.03271	622
285.04111	771
593.12952	1000

NAME: 2-Isopropylmalic acid
PRECURSORMZ: 175.061197
PRECURSORTYPE: [M-H]-
FORMULA: C7H12O5
Ontology: Hydroxy fatty acids
INCHIKEY: BITYXLXUCSKTJS-ZETCQYMHSA-N
SMILES: CC(C)[C@@](O)(CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 134.540677
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
85	301
112	42
113	133
115	1000
157	60
174	64
175	627

NAME: pelargonidin-3-O-glucoside
PRECURSORMZ: 431.0978218
PRECURSORTYPE: [M-2H]-
FORMULA: C21H21O10
Ontology: Anthocyanidin-3-O-glycosides
INCHIKEY: ABVCUBUIXWJYSE-GQUPQBGVSA-O
SMILES: OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
147.00819	195
148.0172	85
195.04649	73
196.0528	52
211.0396	68
224.04739	100
239.0361	102
240.04401	75
241.0509	94
268.03851	675
269.0459	1000
431.09781	441

NAME: 6,7-DIHYDROXYCOUMARIN
PRECURSORMZ: 177.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C9H6O4
Ontology: 6,7-dihydroxycoumarins
INCHIKEY: ILEDWLMCKZNDJK-UHFFFAOYSA-N
SMILES: OC1=CC2=C(C=CC(=O)O2)C=C1O
RETENTIONTIME: 
CCS: 133.7248242
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
77.0411	36
79.0206	13
81.0363	33
89.0412	126
93.0361	41
105.0357	198
107.0145	31
121.0304	33
133.03059	308
149.0251	59
177.0188	1000
177.2365	15

NAME: 3' 4' 5 7-tetrahydroxyflavanone
PRECURSORMZ: 287.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O6
Ontology: Flavanones
INCHIKEY: SBHXYTNGIZCORC-ZDUSSCGKSA-N
SMILES: OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 165.7733981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
65.005	67
107.0147	137
134.0383	97
135.0453	1000
151.0033	610
287.0556	182

NAME: apigenin-7-O-glucoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: KMOUJOKENFFTPU-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 197.0643546
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
107.0154	56
151.005	71
211.0423	68
239.0378	75
240.04601	76
268.03909	1000
269.04941	347
431.09781	824

NAME: Galactinol Dihydrate
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: VCWMRQDBPZKXKG-SPBUTQSFSA-N
SMILES: OC[C@H]1O[C@H](OC2[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 173.6643073
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
59.0154	296
71.0153	510
85.0303	171
87.0095	217
89.025	447
101.025	535
113.0249	205
119.0351	109
143.0351	129
161.04559	421
179.0563	593
341.1084	1000

NAME: 3 3' 4' 5-tetrahydroxy-7-methoxyflavone
PRECURSORMZ: 315.0510262
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O7
Ontology: Flavonols
INCHIKEY: JGUZGNYPMHHYRK-UHFFFAOYSA-N
SMILES: COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 171.307299
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
97.0305	132
121.0295	243
151.00191	99
164.8938	142
165.01849	699
193.0141	90
281.8761	94
300.0289	233
314.91501	120
315.05051	1000

NAME: METHYL SALICYLATE
PRECURSORMZ: 151.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O3
Ontology: o-Hydroxybenzoic acid esters
INCHIKEY: OSWPMRLSEDHDFF-UHFFFAOYSA-N
SMILES: COC(=O)C1=CC=CC=C1O
RETENTIONTIME: 
CCS: 128.829496
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
67.0363	232
95.0369	333
123.0373	1000
134.99159	89
136.0484	91
151.03951	516

NAME: Kaempferol-3-O-(6""-p-coumaroyl)-glucoside
PRECURSORMZ: 593.1300644
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O13
Ontology: Flavonoid 3-O-p-coumaroyl glycosides
INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 226.2850981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 13
145.0282	79
151.0025	38
163.039	32
227.0347	27
255.0293	82
256.0368	37
257.04431	37
284.03131	848
285.039	1000
286.04459	111
307.08221	35
447.09399	41
593.12952	44

NAME: alpha-D-Galactose-1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78.96	1000
96.9701	348
138.98019	72
241.0117	71
259.02191	395

NAME: b-Guanidinopropionate
PRECURSORMZ: 130.0622
PRECURSORTYPE: [M-H]-
FORMULA: C4H9N3O2
Ontology: Guanidines
INCHIKEY: KMXXSJLYVJEBHI-UHFFFAOYSA-N
SMILES: NC(N)=NCCC(O)=O
RETENTIONTIME: 
CCS: 126.4266876
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
88.0411	1000
130.06171	68

NAME: Quercetin-3-Arabinoside
PRECURSORMZ: 433.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: PZZRDJXEMZMZFD-IEGSVRCHSA-N
SMILES: O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 215.6517048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
151.00369	72
227.03619	67
243.03101	194
255.0312	323
271.026	674
272.03171	65
300.0282	1000
301.0369	307
433.07709	721

NAME: 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Hydroxycinnamic acids
INCHIKEY: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: OC(=O)\C=C\C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 132.7145287
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
101.0121	10
118.9791	10
145.8717	472
162.8717	1000
163.03951	13

NAME: Folic acid
PRECURSORMZ: 440.1324049
PRECURSORTYPE: [M-H]-
FORMULA: C19H19N7O6
Ontology: Glutamic acid and derivatives
INCHIKEY: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: OC(=O)CC[C@H](NC(=O)C1=CC=C(NCC2=NC3=C(NC(=N)N=C3O)N=C2)C=C1)C(O)=O
RETENTIONTIME: 
CCS: 194.849157
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
132.0442	444
175.0497	446
195.8123	226
197.8094	244
199.80859	116
311.09079	453
396.14389	186
440.1319	1000

NAME: 4-Nitrophenyl phosphate
PRECURSORMZ: 217.9859974
PRECURSORTYPE: [M-H]-
FORMULA: C6H6NO6P
Ontology: Phenyl phosphates
INCHIKEY: XZKIHKMTEMTJQX-UHFFFAOYSA-N
SMILES: OP(O)(=O)OC1=CC=C(C=C1)N(=O)=O
RETENTIONTIME: 
CCS: 137.9125002
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78.9598	1000
217.9855	63

NAME: Galactinol Dihydrate
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: VCWMRQDBPZKXKG-SPBUTQSFSA-N
SMILES: OC[C@H]1O[C@H](OC2[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 173.6643073
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 15
59.0154	283
71.0151	534
73.031	62
85.0302	170
87.0093	206
89.0248	445
97.03	52
101.0247	520
113.0246	210
119.0352	112
125.0248	87
143.0347	126
161.0452	401
179.0563	601
341.1084	1000

NAME: Guanosine 5'-monophosphate
PRECURSORMZ: 362.0507229
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 172.3660334
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
78.9602	1000
96.9706	168
133.0161	106
150.04269	107
211.0018	224
362.0502	503

NAME: Peonidin
PRECURSORMZ: 299.0555631
PRECURSORTYPE: [M-2H]-
FORMULA: C16H13O6
Ontology: 3'-O-methylated flavonoids
INCHIKEY: XFDQJKDGGOEYPI-UHFFFAOYSA-O
SMILES: COC1=C(O)C=CC(=C1)C1=C(O)C=C2C(O)=CC(O)=CC2=[O+]1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
134.9682	197
151.0029	276
207.02811	270
208.9967	123
256.06201	90
266.9895	249
283.02249	558
284.0571	171
299.0556	1000

NAME: Quercetin-3-Glucuronide
PRECURSORMZ: 477.0674641
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O13
Ontology: Flavonoid-3-O-glucuronides
INCHIKEY: DUBCCGAQYVUYEU-ZUGPOPFOSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 216.3003442
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
107.0143	79
109.0299	57
121.0298	84
151.00349	352
163.0036	63
178.9989	169
255.0311	71
301.03531	1000
302.04321	82
477.06689	473

NAME: Procyanidin C1
PRECURSORMZ: 865.1985379
PRECURSORTYPE: [M-H]-
FORMULA: C45H38O18
Ontology: Biflavonoids and polyflavonoids
INCHIKEY: MOJZMWJRUKIQGL-XILRTYJMSA-N
SMILES: O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C([C@@H]4[C@@H](O)[C@H](OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
RETENTIONTIME: 
CCS: 280.9933565
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
125.0295	508
161.0307	145
243.0406	144
287.06879	261
289.08441	277
407.09601	285
425.10751	108
575.1474	117
577.16089	162
695.17102	103
713.1839	94
865.23541	1000

NAME: His
PRECURSORMZ: 154.0622
PRECURSORTYPE: [M-H]-
FORMULA: C6H9N3O2
Ontology: Histidine and derivatives
INCHIKEY: HNDVDQJCIGZPNO-YFKPBYRVSA-N
SMILES: N[C@@H](CC1=CN=CN1)C(O)=O
RETENTIONTIME: 
CCS: 129.4644498
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
93.0466	414
110.0721	110
137.0345	258
154.06171	1000

NAME: Arachidonic acid
PRECURSORMZ: 303.2329538
PRECURSORTYPE: [M-H]-
FORMULA: C20H32O2
Ontology: Long-chain fatty acids
INCHIKEY: YZXBAPSDXZZRGB-CGRWFSSPSA-N
SMILES: CCCCC\C=C\C\C=C\C\C=C\C\C=C\CCCC(O)=O
RETENTIONTIME: 
CCS: 183.124838
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
156.8889	412
159.8858	748
160.8858	1000
161.8904	260
162.88789	493
234.9044	321
272.785	317
302.77441	697

NAME: cyanidin-3-O-rutinoside
PRECURSORMZ: 593.1506452
PRECURSORTYPE: [M-2H]-
FORMULA: C27H31O15
Ontology: Anthocyanidin-3-O-glycosides
INCHIKEY: USNPULRDBDVJAO-FXCAAIILSA-O
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
125.0251	54
147.009	66
255.0314	103
256.03821	56
283.02661	93
284.03391	749
285.04199	473
299.05701	54
593.15057	1000

NAME: Homoserine
PRECURSORMZ: 118.0509667
PRECURSORTYPE: [M-H]-
FORMULA: C4H9NO3
Ontology: L-alpha-amino acids
INCHIKEY: UKAUYVFTDYCKQA-VKHMYHEASA-N
SMILES: N[C@@H](CCO)C(O)=O
RETENTIONTIME: 
CCS: 122.1664861
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
72.047	93
99.0064	138
100.0401	593
116.0372	51
118.0504	1000

NAME: Quercetin-7-O-rhamnoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: QPHXPNUXTNHJOF-XNFUJFQVSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 229.3568295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
107.0141	114
121.0286	91
151.0025	491
178.99969	53
227.0329	58
255.0275	86
271.02328	138
300.0275	426
301.03479	851
302.0419	57
447.09271	1000

NAME: Citrulline
PRECURSORMZ: 174.0884148
PRECURSORTYPE: [M-H]-
FORMULA: C6H13N3O3
Ontology: L-alpha-amino acids
INCHIKEY: RHGKLRLOHDJJDR-BYPYZUCNSA-N
SMILES: N[C@@H](CCCNC(O)=N)C(O)=O
RETENTIONTIME: 
CCS: 135.3693852
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
131.082	1000
174.08791	50

NAME: D-(+)-Melezitose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: QWIZNVHXZXRPDR-WSCXOGSTSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.2594522
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
59.0161	198
71.0158	361
89.0257	351
101.0256	576
113.0255	365
119.036	149
131.0363	165
143.0363	126
161.0468	140
179.0578	253
323.1015	470
503.16119	1000

NAME: MANNITOL
PRECURSORMZ: 181.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C6H14O6
Ontology: Sugar alcohols
INCHIKEY: FBPFZTCFMRRESA-KVTDHHQDSA-N
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
RETENTIONTIME: 
CCS: 132.9250301
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
59.0155	160
71.015	564
73.0307	88
85.0297	108
89.0247	263
101.0247	471
113.0245	60
119.0359	78
163.0605	125
181.0712	1000

NAME: Cyanidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside)
PRECURSORMZ: 579.1349952
PRECURSORTYPE: [M-2H]-
FORMULA: C26H29O15
Ontology: Anthocyanidin-3-O-glycosides
INCHIKEY: ZPPQIOUITZSYAO-AOBOYTTNSA-O
SMILES: OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
255.02991	128
283.02701	109
284.034	1000
339.05219	99
579.13501	747

NAME: Petunidin-3-O-beta-glucopyranoside
PRECURSORMZ: 477.1033011
PRECURSORTYPE: [M-2H]-
FORMULA: C22H23O12
Ontology: Anthocyanidin-3-O-glycosides
INCHIKEY: CCQDWIRWKWIUKK-QKYBYQKWSA-O
SMILES: COC1=CC(=CC(O)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 15
125.0244	224
187.0401	96
199.03999	78
215.034	126
227.0363	115
243.0302	233
253.0157	64
255.0291	113
271.02649	325
272.0314	65
299.0209	629
300.02789	245
314.04379	1000
315.05219	815
477.1033	998

NAME: Isorhamnetin-3-O-glucoside
PRECURSORMZ: 477.1038496
PRECURSORTYPE: [M-H]-
FORMULA: C22H22O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: CQLRUIIRRZYHHS-LFXZADKFSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 216.8963493
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 13
151.004	40
242.0237	35
243.0302	680
257.04669	296
270.01889	70
271.02551	763
285.04141	664
286.05029	216
299.02139	257
300.0293	138
314.04401	1000
315.05359	127
477.1033	30

NAME: Peonidin-3,5-O-di-beta-glucopyranoside
PRECURSORMZ: 623.1612099
PRECURSORTYPE: [M-2H]-
FORMULA: C28H33O16
Ontology: Anthocyanidin-5-O-glycosides
INCHIKEY: IPVSUYLZIAYTOK-DPOJTEBASA-O
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
147.00729	54
283.02719	94
284.03421	231
297.04211	359
298.05209	108
299.05688	1000
460.10211	150
461.1102	833
623.16132	304

NAME: Palatinose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: PVXPPJIGRGXGCY-TZLCEDOOSA-N
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 175.2062965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 15
59.015	372
71.0148	823
73.0305	84
83.0141	64
85.0298	100
89.0237	598
101.0234	1000
113.0233	299
119.0333	270
131.0331	89
143.0345	119
161.04469	214
179.05389	849
221.06461	584
341.1084	57

NAME: Daphnetin
PRECURSORMZ: 177.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C9H6O4
Ontology: 7,8-dihydroxycoumarins
INCHIKEY: ATEFPOUAMCWAQS-UHFFFAOYSA-N
SMILES: OC1=C(O)C2=C(C=CC(=O)O2)C=C1
RETENTIONTIME: 
CCS: 132.7052217
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
93.0357	106
105.0356	108
121.0301	202
133.0304	101
149.0251	107
177.0188	1000

NAME: Ethionine
PRECURSORMZ: 162.0594233
PRECURSORTYPE: [M-H]-
FORMULA: C6H13NO2S
Ontology: L-alpha-amino acids
INCHIKEY: GGLZPLKKBSSKCX-YFKPBYRVSA-N
SMILES: CCSCC[C@H](N)C(O)=O
RETENTIONTIME: 
CCS: 138.2833556
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
61.0135	1000
144.8911	280
161.8938	654
162.0589	408

NAME: 6,7-DIHYDROXYCOUMARIN
PRECURSORMZ: 177.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C9H6O4
Ontology: 6,7-dihydroxycoumarins
INCHIKEY: ILEDWLMCKZNDJK-UHFFFAOYSA-N
SMILES: OC1=CC2=C(C=CC(=O)O2)C=C1O
RETENTIONTIME: 
CCS: 133.7248242
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 23
65.0044	33
65.0418	74
67.0193	87
68.9981	30
75.0246	54
77.0404	427
79.0197	402
81.0352	295
82.0074	64
89.0397	1000
91.0192	38
93.0346	486
95.0125	35
103.0186	52
104.0265	68
105.0347	707
107.014	208
109.0303	39
121.0292	273
131.0141	39
133.02879	416
149.0237	176
177.0188	90

NAME: Capsaicin
PRECURSORMZ: 304.1918172
PRECURSORTYPE: [M-H]-
FORMULA: C18H27NO3
Ontology: Methoxyphenols
INCHIKEY: YKPUWZUDDOIDPM-VURMDHGXSA-N
SMILES: COC1=C(O)C=CC(CN=C(O)CCCC\C=C/C(C)C)=C1
RETENTIONTIME: 
CCS: 178.4004496
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
168.1418	1000
304.19131	135

NAME: Kaempferol-3-Glucuronide
PRECURSORMZ: 461.0725495
PRECURSORTYPE: [M-H]-
FORMULA: C21H18O12
Ontology: Flavonoid-3-O-glucuronides
INCHIKEY: FNTJVYCFNVUBOL-ZUGPOPFOSA-N
SMILES: O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 213.7236997
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
113.0247	129
229.0511	143
285.0405	1000
461.07199	322

NAME: Kaempferol-3-O-alpha-L-rhamnoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 198.5171793
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
183.04469	65
211.04041	59
227.0352	564
229.0517	111
255.03059	712
256.0369	88
257.04681	70
284.03339	634
285.04099	1000
286.04529	68
431.09781	747

NAME: Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside trifluoroacetate salt
PRECURSORMZ: 931.2508128
PRECURSORTYPE: [M-2H]-
FORMULA: C43H49O23
Ontology: Anthocyanidin-5-O-glycosides
INCHIKEY: BXEZTCOKOLHMKY-CHYZIXFFSA-O
SMILES: COC1=CC(=CC(O)=C1O)C1=C(OC2O[C@H](COC3O[C@@H](C)[C@H](OC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
125.0277	92
314.0509	126
315.06049	746
476.10809	49
477.11621	1000
623.1734	300
643.18878	70
769.21472	851
931.25092	39
931.28558	37

NAME: 4'-hydroxyisoflavone-7-O-glucoside
PRECURSORMZ: 415.1034557
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O9
Ontology: Isoflavonoid O-glycosides
INCHIKEY: KYQZWONCHDNPDP-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 194.1900928
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
132.0217	107
135.0087	56
195.04601	164
223.0403	291
224.0491	75
251.03571	179
252.0435	1000
253.0517	281
267.0679	98
295.06201	68
415.10291	634

NAME: (-)-Epicatechin
PRECURSORMZ: 289.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C15H14O6
Ontology: Catechins
INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N
SMILES: O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 167.2576758
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 26
81.0353	56
83.015	72
93.0355	51
95.051	73
97.0299	127
109.0298	448
121.0298	108
122.0374	78
123.0455	404
125.0248	262
135.0451	52
137.0248	160
149.0249	85
151.0403	168
159.0451	70
161.0612	88
164.0119	59
165.01961	70
179.0356	107
187.041	95
188.04871	72
203.0721	251
205.052	190
221.0833	79
245.08279	365
289.0712	1000

NAME: Myricitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 202.9005839
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 13
151.0036	94
178.99831	86
214.0278	96
242.0228	79
243.03101	78
259.02551	107
270.01871	89
271.02579	491
272.03131	53
287.02081	304
316.0228	1000
317.03149	317
463.08759	887

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
255.03101	275
283.02591	705
284.03259	124
285.0416	1000
286.047	116
430.0936	236
431.10059	493
577.1557	760

NAME: Cytidine 5'-diphosphocholine
PRECURSORMZ: 487.1000552
PRECURSORTYPE: [M-H]-
FORMULA: C14H26N4O11P2
Ontology: Pyrimidine ribonucleoside diphosphates
INCHIKEY: RZZPDXZPRHQOCG-OJAKKHQRSA-N
SMILES: C[N+](C)(C)CCOP(O)(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 204.5566326
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
78.9601	655
96.9694	221
110.0364	320
110.9858	118
122.9852	255
304.03531	564
336.06311	184
428.0274	1000
487.09949	199

NAME: CHOLIC ACID
PRECURSORMZ: 407.2802979
PRECURSORTYPE: [M-H]-
FORMULA: C24H40O5
Ontology: Trihydroxy bile acids, alcohols and derivatives
INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
RETENTIONTIME: 
CCS: 200.9470873
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
289	31
343	40
405	54
406	356
407	1000

NAME: kaempferol-3-O-robinoside-7-O-rhamnoside
PRECURSORMZ: 739.2091026
PRECURSORTYPE: [M-H]-
FORMULA: C33H40O19
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PEFASEPMJYRQBW-HKWQTAEVSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 247.3258482
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
283.02661	33
284.03381	107
285.0416	143
430.09131	92
431.09961	27
593.15143	1000
739.20862	28

NAME: D-(+)-Trehalose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: HDTRYLNUVZCQOY-LIZSDCNHSA-N
SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 174.3755353
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
59.0152	386
71.0148	632
85.0298	100
89.0249	562
101.0245	644
113.0245	284
119.0348	231
143.0354	90
161.0457	116
179.05611	419
341.1084	1000

NAME: Kaempferol-3-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JPUKWEQWGBDDQB-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.6625881
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
183.048	104
211.0434	55
227.0374	922
255.033	986
256.04251	94
284.03571	817
285.0455	372
447.0928	1000

NAME: Kaempferol-7-neohesperidoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 239.0670965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
151.00439	77
284.0347	127
285.04239	1000
593.15057	523

NAME: Fructose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Pentose phosphates
INCHIKEY: BGWGXPAPYGQALX-VRPWFDPXSA-N
SMILES: OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.2156332
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78.9595	490
96.9693	1000
259.02191	116

NAME: 4-Methylsulfinylbutyl glucosinolate
PRECURSORMZ: 436.041133
PRECURSORTYPE: [M-H]-
FORMULA: C12H23NO10S3
Ontology: Alkylglucosinolates
INCHIKEY: GMMLNKINDDUDCF-RFOBZYEESA-N
SMILES: CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O
RETENTIONTIME: 
CCS: 184.6848416
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
74.9931	336
79.959	106
95.9534	789
96.9612	819
178.0188	272
372.04599	256
436.04059	1000

NAME: DL-6,8-Thioctic acid
PRECURSORMZ: 205.0362455
PRECURSORTYPE: [M-H]-
FORMULA: C8H14O2S2
Ontology: Lipoic acids and derivatives
INCHIKEY: AGBQKNBQESQNJD-UHFFFAOYNA-N
SMILES: OC(=O)CCCCC1CCSS1
RETENTIONTIME: 
CCS: 149.6478309
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
63.945	141
64.953	256
93.0699	165
127.0568	275
159.0464	52
171.0457	1000
205.03571	60

NAME: Thr
PRECURSORMZ: 118.0509667
PRECURSORTYPE: [M-H]-
FORMULA: C4H9NO3
Ontology: L-alpha-amino acids
INCHIKEY: AYFVYJQAPQTCCC-HRFVKAFMSA-N
SMILES: C[C@H](O)[C@H](N)C(O)=O
RETENTIONTIME: 
CCS: 121.9256951
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
74.0254	1000
118.0504	602

NAME: NADH
PRECURSORMZ: 664.1174961
PRECURSORTYPE: [M-H]-
FORMULA: C21H29N7O14P2
Ontology: (5'->5')-dinucleotides
INCHIKEY: BOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES: NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.9454395
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 14
78.9607	898
96.9711	322
134.0475	343
158.92551	554
272.9584	1000
328.04959	573
329.048	280
346.05801	475
397.02841	605
408.0141	516
409.0188	154
426.02579	162
427.02301	167
664.11688	381

NAME: Palatinose
PRECURSORMZ: 341.108935
PRECURSORTYPE: [M-H]-
FORMULA: C12H22O11
Ontology: O-glycosyl compounds
INCHIKEY: PVXPPJIGRGXGCY-TZLCEDOOSA-N
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 175.2062965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
89	1000

NAME: Mannose 6-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Hexose phosphates
INCHIKEY: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
SMILES: OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 147.1625908
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78.96	541
96.97	1000
138.9803	66
199.0018	53
259.02191	177

NAME: L-(+)-Rhamnose
PRECURSORMZ: 163.061197
PRECURSORTYPE: [M-H]-
FORMULA: C6H12O5
Ontology: Hexoses
INCHIKEY: SHZGCJCMOBCMKK-JFNONXLTSA-N
SMILES: C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 129.4695154
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
145.8914	438
162.8945	1000
163.0607	59

NAME: 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphate
PRECURSORMZ: 381.204764
PRECURSORTYPE: [M-H]-
FORMULA: C17H35O7P
Ontology: 1-acylglycerol-3-phosphates
INCHIKEY: FAZBDRGXCKPVJU-MRXNPFEDSA-N
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 215.4053837
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78.9593	510
96.9705	60
152.99471	1000
381.20419	330

NAME: Adenosine 3'-monophosphate
PRECURSORMZ: 346.0558083
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O7P
Ontology: Ribonucleoside 3'-phosphates
INCHIKEY: LNQVTSROQXJCDD-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 169.5964052
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
78	31
79	95
97	32
134	199
210	83
211	1000
345	76
346	92

NAME: Quercetin-3-D-xyloside
PRECURSORMZ: 433.0776349
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: PZZRDJXEMZMZFD-DUYPVGENSA-N
SMILES: O[C@@H]1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 215.6517048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
432	173
433	1000

NAME: p-Hydroxybenzylglucosinolate
PRECURSORMZ: 424.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C14H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: WWBNBPSEKLOHJU-BXLHIMNRSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC2=CC=C(O)C=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 183.5036035
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
74	215
75	496
95	95
96	674
97	1000
195	34
423	33
424	219

NAME: p-Hydroxybenzylglucosinolate
PRECURSORMZ: 424.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C14H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: WWBNBPSEKLOHJU-BXLHIMNRSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC2=CC=C(O)C=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 183.5036035
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
75	66
95	88
96	345
97	495
195	46
259	33
423	512
424	1000

NAME: Datiscin
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: BJJCTXDEJUWVIC-UHFFFAOYNA-N
SMILES: CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=CC=C3O)C(O)C(O)C2O)C(O)C(O)C1O
RETENTIONTIME: 
CCS: 265.0770965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 18
125.0252	89
133.0304	13
143.0493	13
151.0045	72
163.0047	13
171.0457	14
213.0569	58
255.03149	29
256.03931	12
257.04669	19
267.03189	67
284.0343	265
285.04141	1000
285.31299	16
285.46341	36
286.04651	13
327.0538	12
593.15057	20

NAME: Malvidin-3, 5-di-O-glucoside chloride
PRECURSORMZ: 653.1717746
PRECURSORTYPE: [M-2H]-
FORMULA: C29H35O17
Ontology: Anthocyanidin-5-O-glycosides
INCHIKEY: CILLXFBAACIQNS-BTXJZROQSA-O
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
271.02591	53
299.02301	148
313.039	134
314.0441	242
327.05209	412
328.06021	110
329.0676	1000
490.10901	184
491.11981	956
653.17181	391

NAME: p-Hydroxybenzylglucosinolate
PRECURSORMZ: 424.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C14H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: WWBNBPSEKLOHJU-BXLHIMNRSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC2=CC=C(O)C=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 183.5036035
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
74	211
75	826
95	110
96	1000
97	850

NAME: p-Hydroxybenzylglucosinolate
PRECURSORMZ: 424.0377617
PRECURSORTYPE: [M-H]-
FORMULA: C14H19NO10S2
Ontology: Alkylglucosinolates
INCHIKEY: WWBNBPSEKLOHJU-BXLHIMNRSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC2=CC=C(O)C=C2)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 183.5036035
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
74	142
75	711
80	43
95	211
96	527
97	1000

NAME: 3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOICACID
PRECURSORMZ: 193.0506323
PRECURSORTYPE: [M-H]-
FORMULA: C10H10O4
Ontology: Hydroxycinnamic acids
INCHIKEY: KSEBMYQBYZTDHS-HWKANZROSA-N
SMILES: COC1=C(O)C=CC(\C=C\C(O)=O)=C1
RETENTIONTIME: 
CCS: 140.2856104
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
192	75
193	1000

NAME: D-alpha-Hydroxyisovaleric acid
PRECURSORMZ: 117.0557177
PRECURSORTYPE: [M-H]-
FORMULA: C5H10O3
Ontology: Hydroxy fatty acids
INCHIKEY: NGEWQZIDQIYUNV-SCSAIBSYSA-N
SMILES: CC(C)[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 121.4725822
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
116	56
117	1000

NAME: Isosakuranetin-7-O-neohesperidoside
PRECURSORMZ: 593.1875793
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: NLAWPKPYBMEWIR-SKYQDXIQSA-N
SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 225.5744612
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
285.0773	1000
327.0885	56
593.18707	47

NAME: Quercitrin
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 200.6827075
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
151	64
255	38
270	76
271	253
298	47
299	411
300	1000
301	775
302	35

NAME: Kaempferol-3-O-alpha-L-arabinoside
PRECURSORMZ: 417.0827203
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RNVUDWOQYYWXBJ-IEGSVRCHSA-N
SMILES: O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 194.2118837
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
283	210
284	808
285	120
414	52
415	37
416	330
417	1000

NAME: Syringetin-3-O-glucoside
PRECURSORMZ: 507.1144143
PRECURSORTYPE: [M-H]-
FORMULA: C23H24O13
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JMFWYRWPJVEZPV-AVGVHVDKSA-N
SMILES: COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 231.2672196
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 15
230.0256	59
241.0172	101
242.02499	248
258.01981	231
270.02069	90
272.03629	54
273.0441	268
286.01569	159
287.05679	72
301.03931	226
316.06339	90
329.03519	141
344.05688	545
345.06699	118
507.11389	1000

NAME: Kaempferol-3-O-(6""-p-coumaroyl)-glucoside
PRECURSORMZ: 593.1300644
PRECURSORTYPE: [M-H]-
FORMULA: C30H26O13
Ontology: Flavonoid 3-O-p-coumaroyl glycosides
INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N
SMILES: O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 226.2850981
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
227.03661	170
255.0318	311
284.0336	556
285.0423	623
593.12952	1000

NAME: Cytidine-3'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Ribonucleoside 3'-phosphates
INCHIKEY: UOOOPKANIPLQPU-XVFCMESISA-N
SMILES: NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O
RETENTIONTIME: 
CCS: 163.8653628
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78.9601	1000
96.9702	284
110.0364	136
211.00079	719
322.04401	481

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
576	257
577	1000

NAME: cis-Aconitate
PRECURSORMZ: 173.0091614
PRECURSORTYPE: [M-H]-
FORMULA: C6H6O6
Ontology: Tricarboxylic acids and derivatives
INCHIKEY: GTZCVFVGUGFEME-IWQZZHSRSA-N
SMILES: OC(=O)C\C(=C\C(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 129.6078048
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
85.0295	1000
111.0084	107
129.01781	268
173.00861	87

NAME: CHOLIC ACID
PRECURSORMZ: 407.2802979
PRECURSORTYPE: [M-H]-
FORMULA: C24H40O5
Ontology: Trihydroxy bile acids, alcohols and derivatives
INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
RETENTIONTIME: 
CCS: 200.9470873
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
69.0355	51
95.0505	61
251.2012	78
289.21741	214
325.2532	105
327.2692	61
341.24939	64
343.2645	404
345.28049	185
353.24869	66
407.27979	1000

NAME: 2'-Deoxyguanosine-5'-diphosphate
PRECURSORMZ: 426.0221392
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N5O10P2
Ontology: Purine 2'-deoxyribonucleoside diphosphates
INCHIKEY: CIKGWCTVFSRMJU-KVQBGUIXSA-N
SMILES: NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1
RETENTIONTIME: 
CCS: 180.3847188
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78.9603	1000
158.92661	767
426.02161	904

NAME: P-HYDROXYBENZOIC ACID
PRECURSORMZ: 137.0244176
PRECURSORTYPE: [M-H]-
FORMULA: C7H6O3
Ontology: Hydroxybenzoic acid derivatives
INCHIKEY: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 124.4563324
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
92	214
93	1000
136	37
137	120

NAME: 4-deoxyphloridzin
PRECURSORMZ: 419.1347559
PRECURSORTYPE: [M-H]-
FORMULA: C21H24O9
Ontology: Flavonoid O-glycosides
INCHIKEY: NLGUKXQDDTZCDG-UHFFFAOYNA-N
SMILES: OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O
RETENTIONTIME: 
CCS: 219.3678571
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
83.0146	59
91.0192	52
93.0349	99
109.0295	102
133.0296	34
135.00861	122
151.0396	1000
163.03979	209
239.07201	30
257.08069	846
419.13419	46

NAME: L-3-Methylhistidine
PRECURSORMZ: 168.0778501
PRECURSORTYPE: [M-H]-
FORMULA: C7H11N3O2
Ontology: Histidine and derivatives
INCHIKEY: JDHILDINMRGULE-LURJTMIESA-N
SMILES: CN1C=NC=C1C[C@H](N)C(O)=O
RETENTIONTIME: 
CCS: 134.3706267
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
167	54
168	1000

NAME: Apigenin 8-C-glucoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: SGEWCQFRYRRZDC-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 202.3436012
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
117.0356	189
283.06339	649
311.05759	1000
341.07059	101
431.09781	674

NAME: m-Hydroxycinnamic acid
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Hydroxycinnamic acids
INCHIKEY: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: OC(=O)\C=C\C1=CC(O)=CC=C1
RETENTIONTIME: 
CCS: 131.5707336
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
145.8822	1000
162.88499	82

NAME: Gossypin
PRECURSORMZ: 479.0831142
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O13
Ontology: Flavonoid-8-O-glycosides
INCHIKEY: SJRXVLUZMMDCNG-KKPQBLLMSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(O)C3=C2OC(=C(O)C3=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 203.7707125
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
111.0088	54
139.00459	137
165.9901	52
166.99699	82
194.9919	56
316.02469	65
317.0304	1000
479.08261	245

NAME: Kaempferol-7-neohesperidoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 239.0670965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
284.03549	132
285.04251	1000
593.15057	524

NAME: 3-(4-HYDROXYPHENYL)PROP-2-ENOIC ACID
PRECURSORMZ: 163.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C9H8O3
Ontology: Hydroxycinnamic acids
INCHIKEY: NGSWKAQJJWESNS-ZZXKWVIFSA-N
SMILES: OC(=O)\C=C\C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 132.7145287
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
145.9019	1000
162.90581	99

NAME: Zearalenone
PRECURSORMZ: 317.1394473
PRECURSORTYPE: [M-H]-
FORMULA: C18H22O5
Ontology: Zearalenones
INCHIKEY: MBMQEIFVQACCCH-QBODLPLBSA-N
SMILES: C[C@H]1CCCC(=O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1
RETENTIONTIME: 
CCS: 182.635361
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
130.0453	171
131.0527	381
147.0482	107
149.0641	112
160.0201	164
175.0435	321
187.0442	138
273.1557	189
317.13889	1000

NAME: Sinapoyl malate
PRECURSORMZ: 339.0721556
PRECURSORTYPE: [M-H]-
FORMULA: C15H16O9
Ontology: Coumaric acids and derivatives
INCHIKEY: DUDGAPSRYCQPBG-UFFNRZRYSA-N
SMILES: COC1=CC(\C=C\C(=O)O[C@@H](CC(O)=O)C(O)=O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 175.5834671
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 14
71.0153	161
93.0348	46
115.0032	123
121.0289	293
133.0134	143
147.0444	48
149.0235	691
164.04671	504
179.0704	46
193.01311	27
208.037	50
223.0596	1000
224.065	27
339.07159	28

NAME: Guanosine 5'-monophosphate
PRECURSORMZ: 362.0507229
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O8P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: RQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 172.3660334
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	229
79	1000

NAME: Quercetin-3,4'-O-di-beta-glucopyranoside
PRECURSORMZ: 624.133198
PRECURSORTYPE: [M-2H]-
FORMULA: C27H30O17
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RPVIQWDFJPYNJM-DEFKTLOSSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
151.0036	178
178.9998	128
255.0343	109
271.02869	337
299.02551	393
300.03149	933
301.03909	941
462.0816	108
463.09189	1000
625.1474	663

NAME: Cyanidin-3-O-(2''-O-beta-glucopyranosyl-beta-glucopyranoside)
PRECURSORMZ: 609.1455598
PRECURSORTYPE: [M-2H]-
FORMULA: C27H31O16
Ontology: Anthocyanidin-3-O-glycosides
INCHIKEY: SXYMMDGPXYVCER-WGNLCONDSA-O
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
147.00929	52
255.0323	106
256.03922	62
283.02551	118
284.03381	1000
285.0416	76
339.05331	130
609.14563	798

NAME: Daphnetin
PRECURSORMZ: 177.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C9H6O4
Ontology: 7,8-dihydroxycoumarins
INCHIKEY: ATEFPOUAMCWAQS-UHFFFAOYSA-N
SMILES: OC1=C(O)C2=C(C=CC(=O)O2)C=C1
RETENTIONTIME: 
CCS: 132.7052217
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
65.0409	80
67.0195	128
75.0245	51
77.0402	122
79.0195	77
92.0261	71
93.0344	662
105.0338	124
121.0286	1000
132.02049	171
149.0239	142
177.0188	72

NAME: Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside
PRECURSORMZ: 887.224598
PRECURSORTYPE: [M-2H]-
FORMULA: C41H45O22
Ontology: Anthocyanidin 3-O-6-p-coumaroyl glycosides
INCHIKEY: JSYDBTWJIIAZPU-NEVABJEQSA-O
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
283.02969	27
284.03629	346
285.04449	25
309.04431	33
339.05469	76
446.0921	104
579.14258	53
725.17767	1000
887.22461	17

NAME: Sinapyl aldehyde
PRECURSORMZ: 207.0662824
PRECURSORTYPE: [M-H]-
FORMULA: C11H12O4
Ontology: Methoxyphenols
INCHIKEY: CDICDSOGTRCHMG-ONEGZZNKSA-N
SMILES: COC1=CC(\C=C\C=O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 145.492426
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
192	1000
207	295

NAME: N-Acetyl-DL-serine
PRECURSORMZ: 146.0458813
PRECURSORTYPE: [M-H]-
FORMULA: C5H9NO4
Ontology: N-acyl-L-alpha-amino acids
INCHIKEY: JJIHLJJYMXLCOY-UHFFFAOYNA-N
SMILES: CC(=O)NC(CO)C(O)=O
RETENTIONTIME: 
CCS: 129.2874365
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
74.0271	1000
116.035	613
146.04539	718

NAME: Vitexin-2''-O-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: LYGPBZVKGHHTIE-HUBYJIGHSA-N
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 230.8394309
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
175.005	57
283.0647	62
293.04819	1000
311.0603	140
413.091	439
577.15582	649

NAME: Apigenin 8-C-glucoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: SGEWCQFRYRRZDC-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 202.3436012
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
311	137
430	470
431	1000

NAME: Apigenin 8-C-glucoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: SGEWCQFRYRRZDC-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 202.3436012
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
283	190
310	338
311	1000
312	59
431	67

NAME: Hesperetin-7-O-neohesperidoside
PRECURSORMZ: 609.1824939
PRECURSORTYPE: [M-H]-
FORMULA: C28H34O15
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: ARGKVCXINMKCAZ-UZRWAPQLSA-N
SMILES: COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
RETENTIONTIME: 
CCS: 228.3650395
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
285	35
286	117
300	523
301	1000
302	88

NAME: alpha-Methyl-DL-histidine
PRECURSORMZ: 168.0778501
PRECURSORTYPE: [M-H]-
FORMULA: C7H11N3O2
Ontology: Histidine and derivatives
INCHIKEY: HRRYYCWYCMJNGA-UHFFFAOYNA-N
SMILES: CC(N)(CC1=CN=CN1)C(O)=O
RETENTIONTIME: 
CCS: 137.4767283
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
80.0389	86
81.0468	71
86.0258	114
107.0618	513
122.0723	51
124.0887	110
151.0515	65
168.0773	1000

NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
PRECURSORMZ: 577.1562791
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O14
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PUPKKEQDLNREIM-KPQJDSDZSA-N
SMILES: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 223.3329166
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
255.03081	261
283.0257	688
285.04169	1000
430.0936	225
431.10031	482
577.1557	774

NAME: Okanin-4'-O-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid O-glycosides
INCHIKEY: XGEYXJDOVMEJNG-HTFDPZBKSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C(O)=C(C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 228.0730512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
134	224
135	861
150	412
151	1000
286	85
287	254
448	68
449	164

NAME: Cysteine S-sulfate
PRECURSORMZ: 199.9692882
PRECURSORTYPE: [M-H]-
FORMULA: C3H7NO5S2
Ontology: S-sulfo-L-cysteines
INCHIKEY: NOKPBJYHPHHWAN-REOHCLBHSA-N
SMILES: N[C@@H](CSS(O)(=O)=O)C(O)=O
RETENTIONTIME: 
CCS: 136.0886224
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
74.0082	544
79.9581	80
80.966	1000
112.9376	255
120.0123	360
136.0072	730
199.9688	710

NAME: 2-Hydroxyphenylacetic acid
PRECURSORMZ: 151.0400676
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O3
Ontology: 2(hydroxyphenyl)acetic acids
INCHIKEY: CCVYRRGZDBSHFU-UHFFFAOYSA-N
SMILES: OC(=O)CC1=CC=CC=C1O
RETENTIONTIME: 
CCS: 128.5668077
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
107.0497	1000
151.03951	105

NAME: Okanin-4'-O-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid O-glycosides
INCHIKEY: XGEYXJDOVMEJNG-HTFDPZBKSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C(O)=C(C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 228.0730512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
134	93
135	1000
150	61
151	483

NAME: Datiscin
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: BJJCTXDEJUWVIC-UHFFFAOYNA-N
SMILES: CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=CC=C3O)C(O)C(O)C2O)C(O)C(O)C1O
RETENTIONTIME: 
CCS: 265.0770965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
125	139
150	43
151	224
255	50
282	42
283	283
284	708
285	1000
286	86

NAME: Neohesperidin dihydrochalcone
PRECURSORMZ: 611.198144
PRECURSORTYPE: [M-H]-
FORMULA: C28H36O15
Ontology: Flavonoid O-glycosides
INCHIKEY: ITVGXXMINPYUHD-CUVHLRMHSA-N
SMILES: COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O)C=C1
RETENTIONTIME: 
CCS: 249.4769987
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
610	178
611	1000

NAME: Galactitol
PRECURSORMZ: 181.0717617
PRECURSORTYPE: [M-H]-
FORMULA: C6H14O6
Ontology: Sugar alcohols
INCHIKEY: FBPFZTCFMRRESA-GUCUJZIJNA-N
SMILES: OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
RETENTIONTIME: 
CCS: 132.9250301
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
59.0155	144
71.0151	390
73.03	73
83.016	60
85.0303	99
89.0252	165
101.0246	691
113.0239	56
119.0352	75
163.06129	124
181.0712	1000

NAME: Kynurenic acid
PRECURSORMZ: 188.0353166
PRECURSORTYPE: [M-H]-
FORMULA: C10H7NO3
Ontology: Quinoline carboxylic acids
INCHIKEY: HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC(=O)C2=CC=CC=C2N1
RETENTIONTIME: 
CCS: 137.578899
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
144.0444	1000
188.03481	87

NAME: 4-deoxyphloridzin
PRECURSORMZ: 419.1347559
PRECURSORTYPE: [M-H]-
FORMULA: C21H24O9
Ontology: Flavonoid O-glycosides
INCHIKEY: NLGUKXQDDTZCDG-UHFFFAOYNA-N
SMILES: OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O
RETENTIONTIME: 
CCS: 219.3678571
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
151	199
256	131
257	1000

NAME: 4-deoxyphloridzin
PRECURSORMZ: 419.1347559
PRECURSORTYPE: [M-H]-
FORMULA: C21H24O9
Ontology: Flavonoid O-glycosides
INCHIKEY: NLGUKXQDDTZCDG-UHFFFAOYNA-N
SMILES: OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O
RETENTIONTIME: 
CCS: 219.3678571
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
257	437
418	49
419	1000

NAME: Oxypurinol
PRECURSORMZ: 151.0261489
PRECURSORTYPE: [M-H]-
FORMULA: C5H4N4O2
Ontology: Xanthines
INCHIKEY: HXNFUBHNUDHIGC-UHFFFAOYSA-N
SMILES: OC1=NC(=O)N=C2NNC=C12
RETENTIONTIME: 
CCS: 125.599397
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
108.0215	75
151.0256	1000

NAME: 4-deoxyphloridzin
PRECURSORMZ: 419.1347559
PRECURSORTYPE: [M-H]-
FORMULA: C21H24O9
Ontology: Flavonoid O-glycosides
INCHIKEY: NLGUKXQDDTZCDG-UHFFFAOYNA-N
SMILES: OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O
RETENTIONTIME: 
CCS: 219.3678571
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
256	42
257	1000
419	80

NAME: 3-Hydroxymandelic acid
PRECURSORMZ: 167.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O4
Ontology: 1-hydroxy-4-unsubstituted benzenoids
INCHIKEY: OLSDAJRAVOVKLG-UHFFFAOYNA-N
SMILES: OC(C(O)=O)C1=CC(O)=CC=C1
RETENTIONTIME: 
CCS: 138.0367895
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
121.0287	1000
123.0441	235
167.0345	122

NAME: 3,4-Dihydroxymandelate
PRECURSORMZ: 183.0298969
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O5
Ontology: Catechols
INCHIKEY: RGHMISIYKIHAJW-UHFFFAOYNA-N
SMILES: OC(C(O)=O)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 135.0396027
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
137.0242	1000
139.03999	66
183.0294	305

NAME: 4-deoxyphloridzin
PRECURSORMZ: 419.1347559
PRECURSORTYPE: [M-H]-
FORMULA: C21H24O9
Ontology: Flavonoid O-glycosides
INCHIKEY: NLGUKXQDDTZCDG-UHFFFAOYNA-N
SMILES: OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O
RETENTIONTIME: 
CCS: 219.3678571
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
93	151
150	138
151	1000
163	94
257	66

NAME: Apigenin 8-C-glucoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: SGEWCQFRYRRZDC-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 202.3436012
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
310	281
311	1000
341	55
430	226
431	665

NAME: Kaempferol-3-O-alpha-L-arabinoside
PRECURSORMZ: 417.0827203
PRECURSORTYPE: [M-H]-
FORMULA: C20H18O10
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RNVUDWOQYYWXBJ-IEGSVRCHSA-N
SMILES: O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 194.2118837
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
255	134
283	254
284	1000
285	110
416	134
417	107

NAME: Prostaglandin E1
PRECURSORMZ: 353.2333477
PRECURSORTYPE: [M-H]-
FORMULA: C20H34O5
Ontology: Prostaglandins and related compounds
INCHIKEY: GMVPRGQOIOIIMI-DWKJAMRDSA-N
SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
RETENTIONTIME: 
CCS: 192.3277313
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
113.0977	103
191.1441	121
235.13409	448
273.2233	339
317.21039	1000
335.22491	273
353.23279	207

NAME: Datiscin
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: BJJCTXDEJUWVIC-UHFFFAOYNA-N
SMILES: CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=CC=C3O)C(O)C(O)C2O)C(O)C(O)C1O
RETENTIONTIME: 
CCS: 265.0770965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
267	33
283	135
284	483
285	1000
286	101
592	34
593	107

NAME: GAMMA-TERPINENE
PRECURSORMZ: 135.117924
PRECURSORTYPE: [M-H]-
FORMULA: C10H16
Ontology: Branched unsaturated hydrocarbons
INCHIKEY: YKFLAYDHMOASIY-UHFFFAOYSA-N
SMILES: CC(C)C1=CCC(C)=CC1
RETENTIONTIME: 
CCS: 132.4329266
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
134.10899	171
135.1174	1000

NAME: Esculin
PRECURSORMZ: 339.0721556
PRECURSORTYPE: [M-H]-
FORMULA: C15H16O9
Ontology: Coumarin glycosides
INCHIKEY: XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 174.8050887
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
89.0409	53
105.0354	86
133.0304	155
177.0192	1000
177.3528	41
339.07159	206

NAME: 3-Methylxanthine
PRECURSORMZ: 165.0417989
PRECURSORTYPE: [M-H]-
FORMULA: C6H6N4O2
Ontology: Xanthines
INCHIKEY: GMSNIKWWOQHZGF-UHFFFAOYSA-N
SMILES: CN1C2=C(N=CN2)C(O)=NC1=O
RETENTIONTIME: 
CCS: 130.6250655
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
79.0185	41
94.0422	83
122.0361	346
147.89461	30
149.00999	32
150.0186	171
164.8959	63
165.04131	1000

NAME: Quercetin-3,4'-O-di-beta-glucopyranoside
PRECURSORMZ: 624.133198
PRECURSORTYPE: [M-2H]-
FORMULA: C27H30O17
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RPVIQWDFJPYNJM-DEFKTLOSSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: -1
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
150.9969	59
178.9904	75
299.00659	295
300.01169	653
301.02039	1000
302.02341	30
462.05579	49
463.06519	345
625.09991	46

NAME: 2,5-DIHYDROXYBENZOIC ACID
PRECURSORMZ: 153.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C7H6O4
Ontology: Hydroxybenzoic acid derivatives
INCHIKEY: WXTMDXOMEHJXQO-UHFFFAOYSA-N
SMILES: OC(=O)C1=C(O)C=CC(O)=C1
RETENTIONTIME: 
CCS: 125.7083044
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
108.0218	935
109.0294	1000
153.0188	663

NAME: Sodium Deoxycholate
PRECURSORMZ: 391.2853833
PRECURSORTYPE: [M-H]-
FORMULA: C24H40O4
Ontology: Dihydroxy bile acids, alcohols and derivatives
INCHIKEY: KXGVEGMKQFWNSR-OHAQSFBXSA-N
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)C12C
RETENTIONTIME: 
CCS: 198.9146199
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
327.26941	282
329.28439	100
343.2641	304
345.28049	727
347.29669	177
355.2648	157
391.28491	1000

NAME: 1H-indole-3-carboxylic acid
PRECURSORMZ: 160.040402
PRECURSORTYPE: [M-H]-
FORMULA: C9H7NO2
Ontology: Indolecarboxylic acids and derivatives
INCHIKEY: KMAKOBLIOCQGJP-UHFFFAOYSA-N
SMILES: OC(=O)C1=CNC2=CC=CC=C12
RETENTIONTIME: 
CCS: 131.1429342
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
116.0502	1000
116.2225	12
116.3211	25
117.0547	10
159.8945	20
160.0399	193

NAME: Okanin-4'-O-glucoside
PRECURSORMZ: 449.108935
PRECURSORTYPE: [M-H]-
FORMULA: C21H22O11
Ontology: Flavonoid O-glycosides
INCHIKEY: XGEYXJDOVMEJNG-HTFDPZBKSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C(O)=C(C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 228.0730512
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
134	123
135	1000
150	82
151	381

NAME: 1,3-Dihydroxyacetone dimer
PRECURSORMZ: 179.0561116
PRECURSORTYPE: [M-H]-
FORMULA: C6H12O6
Ontology: 1,4-dioxanes
INCHIKEY: KEQUNHIAUQQPAC-UHFFFAOYNA-N
SMILES: OCC1(O)COC(O)(CO)CO1
RETENTIONTIME: 
CCS: 138.0714761
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
118.9434	54
135.0446	109
145.9557	59
148.9621	70
161.95171	212
162.9612	74
178.9324	1000
178.991	63

NAME: N-Acetylaspartate
PRECURSORMZ: 174.0407959
PRECURSORTYPE: [M-H]-
FORMULA: C6H9NO5
Ontology: Aspartic acid and derivatives
INCHIKEY: OTCCIMWXFLJLIA-BYPYZUCNSA-N
SMILES: CC(O)=N[C@@H](CC(O)=O)C(O)=O
RETENTIONTIME: 
CCS: 132.332046
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
58.031	68
88.0404	1000
114.0202	172
115.0037	126
130.0506	236
156.0298	77
174.0403	516

NAME: alpha-D-glucose-1-phosphate dipotassium salt dihydate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-GASJEMHNSA-N
SMILES: OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78.9599	1000
96.9702	230
138.9801	93
241.0119	151
259.02191	300

NAME: Glucuronate
PRECURSORMZ: 193.0353762
PRECURSORTYPE: [M-H]-
FORMULA: C6H10O7
Ontology: Glucuronic acid derivatives
INCHIKEY: AEMOLEFTQBMNLQ-AQKNRBDQSA-N
SMILES: OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
RETENTIONTIME: 
CCS: 132.9513007
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 12
59.016	349
71.0157	685
72.9947	825
73.031	316
85.0303	596
89.0246	161
95.0144	162
101.025	327
103.0044	286
113.0249	1000
131.036	254
193.0349	517

NAME: Gluconate
PRECURSORMZ: 195.0510262
PRECURSORTYPE: [M-H]-
FORMULA: C6H12O7
Ontology: Medium-chain hydroxy acids and derivatives
INCHIKEY: RGHNJXZEOKUKBD-SQOUGZDYSA-N
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
RETENTIONTIME: 
CCS: 134.0914505
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
194	194
195	1000

NAME: (+-)-Taxifolin
PRECURSORMZ: 303.0510262
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O7
Ontology: Flavanonols
INCHIKEY: CXQWRCVTCMQVQX-LSDHHAIUSA-N
SMILES: O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 168.2785531
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
285	99
302	167
303	1000

NAME: (+-)-Taxifolin
PRECURSORMZ: 303.0510262
PRECURSORTYPE: [M-H]-
FORMULA: C15H12O7
Ontology: Flavanonols
INCHIKEY: CXQWRCVTCMQVQX-LSDHHAIUSA-N
SMILES: O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 168.2785531
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
124	31
125	153
176	32
177	79
179	37
284	142
285	1000
302	396
303	752

NAME: Hyperoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-DTGCRPNFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
300	38
301	57
462	397
463	1000

NAME: 3,4-Dihydroxyphenylacetic acid
PRECURSORMZ: 167.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O4
Ontology: Catechols
INCHIKEY: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
SMILES: OC(=O)CC1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 132.4441112
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
122	120
123	1000

NAME: Kaempferol-3-O-rutinoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RTATXGUCZHCSNG-QHWHWDPRSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 224.998807
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
284	104
285	198
591	78
592	652
593	1000

NAME: Hyperoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-DTGCRPNFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
462	151
463	1000

NAME: Hyperoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-DTGCRPNFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
300	32
301	48
462	377
463	1000

NAME: Kaempferol-3-O-rutinoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RTATXGUCZHCSNG-QHWHWDPRSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 224.998807
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
283	116
284	623
285	903
286	84
591	125
592	457
593	1000

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
315	100
622	249
623	1000

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
299	56
312	46
313	305
314	897
315	1000
316	120
621	48
622	151
623	286

NAME: alpha-D-Galactose-1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
78	85
79	218
97	38
240	38
258	193
259	1000

NAME: apigenin-7-O-glucoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: KMOUJOKENFFTPU-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 197.0643546
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
430	242
431	1000

NAME: Kaempferol-3-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JPUKWEQWGBDDQB-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.6625881
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
183.0461	87
227.0359	845
228.04089	61
255.0314	909
256.03891	135
284.034	736
285.04321	345
447.09271	1000

NAME: Hyperoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-DTGCRPNFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
254	91
255	132
270	153
271	725
297	79
298	121
299	506
300	1000
301	165

NAME: Xanthosine
PRECURSORMZ: 283.0684076
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O6
Ontology: Purine nucleosides
INCHIKEY: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O
RETENTIONTIME: 
CCS: 160.642472
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
107	188
150	448
151	1000

NAME: Cytidine-5'-monophosphate
PRECURSORMZ: 322.0445749
PRECURSORTYPE: [M-H]-
FORMULA: C9H14N3O8P
Ontology: Pyrimidine ribonucleoside monophosphates
INCHIKEY: IERHLVCPSMICTF-XVFCMESISA-N
SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=N)N=C1O
RETENTIONTIME: 
CCS: 164.5825902
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78.9601	1000
96.9701	519
138.9805	68
322.04401	589

NAME: Methyl Jasmonate
PRECURSORMZ: 223.133968
PRECURSORTYPE: [M-H]-
FORMULA: C13H20O3
Ontology: Jasmonic acids
INCHIKEY: GEWDNTWNSAZUDX-WQMVXFAESA-N
SMILES: CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O
RETENTIONTIME: 
CCS: 157.653198
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
75.0096	975
133.0103	57
134.99071	94
149.0448	1000
151.026	81
162.93269	100
207.04581	108
223.0833	66

NAME: (+/-)-cis,trans-abscisic acid
PRECURSORMZ: 263.1288826
PRECURSORTYPE: [M-H]-
FORMULA: C15H20O4
Ontology: Abscisic acids and derivatives
INCHIKEY: JLIDBLDQVAYHNE-YKALOCIXSA-N
SMILES: C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O
RETENTIONTIME: 
CCS: 165.8573521
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
152	52
153	429
219	74
262	57
263	1000

NAME: (+/-)-cis,trans-abscisic acid
PRECURSORMZ: 263.1288826
PRECURSORTYPE: [M-H]-
FORMULA: C15H20O4
Ontology: Abscisic acids and derivatives
INCHIKEY: JLIDBLDQVAYHNE-YKALOCIXSA-N
SMILES: C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O
RETENTIONTIME: 
CCS: 165.8573521
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
152	302
153	1000
163	31
204	55
219	259
263	82

NAME: Pyridoxal 5-phosphate
PRECURSORMZ: 246.0172975
PRECURSORTYPE: [M-H]-
FORMULA: C8H10NO6P
Ontology: Pyridoxals and derivatives
INCHIKEY: NGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES: CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=N1
RETENTIONTIME: 
CCS: 147.7236448
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
245	93
246	1000

NAME: Xanthosine
PRECURSORMZ: 283.0684076
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N4O6
Ontology: Purine nucleosides
INCHIKEY: UBORTCNDUKBEOP-UUOKFMHZSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O
RETENTIONTIME: 
CCS: 160.642472
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
150	165
151	1000

NAME: Hyperoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-DTGCRPNFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
462	239
463	1000

NAME: CHOLIC ACID
PRECURSORMZ: 407.2802979
PRECURSORTYPE: [M-H]-
FORMULA: C24H40O5
Ontology: Trihydroxy bile acids, alcohols and derivatives
INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
RETENTIONTIME: 
CCS: 200.9470873
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
406	121
407	1000

NAME: Hyperoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-DTGCRPNFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
255	51
271	126
298	71
299	529
300	1000
301	276

NAME: 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOIC ACID
PRECURSORMZ: 223.061197
PRECURSORTYPE: [M-H]-
FORMULA: C11H12O5
Ontology: Hydroxycinnamic acids
INCHIKEY: PCMORTLOPMLEFB-ONEGZZNKSA-N
SMILES: COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O
RETENTIONTIME: 
CCS: 148.2422518
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
222	58
223	1000

NAME: Sodium Deoxycholate
PRECURSORMZ: 391.2853833
PRECURSORTYPE: [M-H]-
FORMULA: C24H40O4
Ontology: Dihydroxy bile acids, alcohols and derivatives
INCHIKEY: KXGVEGMKQFWNSR-OHAQSFBXSA-N
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)C12C
RETENTIONTIME: 
CCS: 198.9146199
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
327.271	51
343.2659	56
345.28229	121
391.28491	1000

NAME: alpha-D-Galactose-1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
258	169
259	1000

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 10
271	72
298	162
299	277
300	207
312	57
313	468
314	665
315	1000
316	238
623	122

NAME: CHOLIC ACID
PRECURSORMZ: 407.2802979
PRECURSORTYPE: [M-H]-
FORMULA: C24H40O5
Ontology: Trihydroxy bile acids, alcohols and derivatives
INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N
SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
RETENTIONTIME: 
CCS: 200.9470873
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
406	132
407	1000

NAME: 2-Mercaptoethanesulfonic acid
PRECURSORMZ: 140.9685599
PRECURSORTYPE: [M-H]-
FORMULA: C2H6O3S2
Ontology: Organosulfonic acids
INCHIKEY: ZNEWHQLOPFWXOF-UHFFFAOYSA-N
SMILES: OS(=O)(=O)CCS
RETENTIONTIME: 
CCS: 132.8537933
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
79.9579	86
80.9661	1000
140.9015	25
140.968	473

NAME: 2-propenyl glucosinolate
PRECURSORMZ: 358.027197
PRECURSORTYPE: [M-H]-
FORMULA: C10H17NO9S2
Ontology: Alkylglucosinolates
INCHIKEY: PHZOWSSBXJXFOR-PTGZALFTSA-N
SMILES: OC[C@H]1O[C@@H](S\C(CC=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 170.1700775
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
74	161
75	1000
95	92
96	984
97	284

NAME: Kaempferol-3-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JPUKWEQWGBDDQB-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.6625881
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 15
151.0036	21
163.004	10
211.0401	13
227.0345	642
228.0424	16
229.05119	43
239.03481	12
255.02901	1000
255.2883	13
255.429	26
256.03909	142
257.0477	34
284.03271	745
285.0419	219
447.0928	10

NAME: PIMELIC ACID
PRECURSORMZ: 159.0662824
PRECURSORTYPE: [M-H]-
FORMULA: C7H12O4
Ontology: Medium-chain fatty acids
INCHIKEY: WLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES: OC(=O)CCCCCC(O)=O
RETENTIONTIME: 
CCS: 134.6365291
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
158	48
159	1000

NAME: cis,cis-Muconic acid
PRECURSORMZ: 141.0193322
PRECURSORTYPE: [M-H]-
FORMULA: C6H6O4
Ontology: Medium-chain fatty acids
INCHIKEY: TXXHDPDFNKHHGW-CCAGOZQPSA-N
SMILES: OC(=O)\C=C/C=C\C(O)=O
RETENTIONTIME: 
CCS: 126.496307
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
96	71
97	1000
141	531

NAME: Kaempferol-3-O-rutinoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RTATXGUCZHCSNG-QHWHWDPRSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 224.998807
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
227.0383	193
229.0544	99
255.0336	387
257.05029	73
284.03641	647
285.04431	837
593.15057	1000

NAME: Kaempferol-3-O-rutinoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RTATXGUCZHCSNG-QHWHWDPRSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 224.998807
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
592	362
593	1000

NAME: Kaempferol-3-O-rutinoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RTATXGUCZHCSNG-QHWHWDPRSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 224.998807
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
255	49
282	68
283	354
284	1000
285	868
286	58
593	76

NAME: Luteolin-7-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-7-O-glycosides
INCHIKEY: PEFNSGRTCBGNAN-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.1743496
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
282	90
283	381
284	1000
285	681
286	44

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
622	377
623	1000

NAME: Guanosine-3',5'-cyclic monophosphate
PRECURSORMZ: 344.0401582
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N5O7P
Ontology: 3',5'-cyclic purine nucleotides
INCHIKEY: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: O[C@H]1[C@@H](O[C@@H]2COP(O)(=O)O[C@@H]12)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 169.0791499
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
79	279
132	188
133	395
149	176
150	1000

NAME: 3'-Dephosphocoenzyme A
PRECURSORMZ: 686.1416029
PRECURSORTYPE: [M-H]-
FORMULA: C21H35N7O13P2S
Ontology: Purine ribonucleoside diphosphates
INCHIKEY: KDTSHFARGAKYJN-DRCCLKDXSA-N
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCS
RETENTIONTIME: 
CCS: 232.2920634
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
685	672
686	1000

NAME: 2-Aminoethylphosphonate
PRECURSORMZ: 124.0169036
PRECURSORTYPE: [M-H]-
FORMULA: C2H8NO3P
Ontology: Organic phosphonic acids
INCHIKEY: QQVDJLLNRSOCEL-UHFFFAOYSA-N
SMILES: NCCP(O)(O)=O
RETENTIONTIME: 
CCS: 123.9824609
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
123	138
124	1000

NAME: 3'-Dephosphocoenzyme A
PRECURSORMZ: 686.1416029
PRECURSORTYPE: [M-H]-
FORMULA: C21H35N7O13P2S
Ontology: Purine ribonucleoside diphosphates
INCHIKEY: KDTSHFARGAKYJN-DRCCLKDXSA-N
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCS
RETENTIONTIME: 
CCS: 232.2920634
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
684	51
685	390
686	1000

NAME: Adenosine 5'-diphosphate
PRECURSORMZ: 426.0221392
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N5O10P2
Ontology: Purine ribonucleoside diphosphates
INCHIKEY: XTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 180.3061453
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
425	229
426	1000

NAME: 4-deoxyphloridzin
PRECURSORMZ: 419.1347559
PRECURSORTYPE: [M-H]-
FORMULA: C21H24O9
Ontology: Flavonoid O-glycosides
INCHIKEY: NLGUKXQDDTZCDG-UHFFFAOYNA-N
SMILES: OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O
RETENTIONTIME: 
CCS: 219.3678571
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
93	37
150	163
151	1000
163	36
239	99
256	47
257	317

NAME: 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphoethanolamine
PRECURSORMZ: 424.2469631
PRECURSORTYPE: [M-H]-
FORMULA: C19H40NO7P
Ontology: 1-acyl-sn-glycero-3-phosphoethanolamines
INCHIKEY: RPXHXZNGZBHSMJ-GOSISDBHSA-N
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN
RETENTIONTIME: 
CCS: 226.8270006
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
196	42
227	1000
228	31
424	37

NAME: alpha-D-Galactose-1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78	442
79	1000
96	210

NAME: P-HYDROXYBENZOIC ACID
PRECURSORMZ: 137.0244176
PRECURSORTYPE: [M-H]-
FORMULA: C7H6O3
Ontology: Hydroxybenzoic acid derivatives
INCHIKEY: FJKROLUGYXJWQN-UHFFFAOYSA-N
SMILES: OC(=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 124.4563324
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
92	48
93	160
136	139
137	1000

NAME: Thymidine
PRECURSORMZ: 241.0829951
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N2O5
Ontology: Pyrimidine 2'-deoxyribonucleosides
INCHIKEY: IQFYYKKMVGJFEH-XLPZGREQSA-N
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O
RETENTIONTIME: 
CCS: 154.2132911
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
41	688
42	1000

NAME: Inosine-5'-triphosphate trisodium salt
PRECURSORMZ: 506.9724857
PRECURSORTYPE: [M-H]-
FORMULA: C10H15N4O14P3
Ontology: Purine ribonucleoside triphosphates
INCHIKEY: HAEJPQIATWHALX-KQYNXXCUSA-N
SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O
RETENTIONTIME: 
CCS: 189.126891
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
409	987
507	1000

NAME: Sorbitol 6-phosphate
PRECURSORMZ: 261.0380926
PRECURSORTYPE: [M-H]-
FORMULA: C6H15O9P
Ontology: Monosaccharide phosphates
INCHIKEY: GACTWZZMVMUKNG-SLPGGIOYSA-N
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
RETENTIONTIME: 
CCS: 148.5374782
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
78	173
79	812
96	126
97	1000
259	51

NAME: Apigenin 8-C-glucoside
PRECURSORMZ: 431.0983703
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O10
Ontology: Flavonoid 8-C-glycosides
INCHIKEY: SGEWCQFRYRRZDC-VPRICQMDSA-N
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1
RETENTIONTIME: 
CCS: 202.3436012
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
430	239
431	1000

NAME: 3'-Dephosphocoenzyme A
PRECURSORMZ: 686.1416029
PRECURSORTYPE: [M-H]-
FORMULA: C21H35N7O13P2S
Ontology: Purine ribonucleoside diphosphates
INCHIKEY: KDTSHFARGAKYJN-DRCCLKDXSA-N
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCS
RETENTIONTIME: 
CCS: 232.2920634
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 9
338	44
339	114
346	87
408	114
418	42
419	101
684	104
685	766
686	1000

NAME: Guanosine-3',5'-cyclic monophosphate
PRECURSORMZ: 344.0401582
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N5O7P
Ontology: 3',5'-cyclic purine nucleotides
INCHIKEY: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: O[C@H]1[C@@H](O[C@@H]2COP(O)(=O)O[C@@H]12)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 169.0791499
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
79	263
132	164
133	1000
148	61
149	134
150	693

NAME: alpha-D-glucose-1-phosphate dipotassium salt dihydate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-GASJEMHNSA-N
SMILES: OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
78	40
79	1000

NAME: 1-Kestose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: VAWYEUIPHLMNNF-OESPXIITSA-N
SMILES: OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.500721
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
58	56
59	628
70	62
71	213
88	259
89	1000
113	53
119	72

NAME: Adenosine 3'-monophosphate
PRECURSORMZ: 346.0558083
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O7P
Ontology: Ribonucleoside 3'-phosphates
INCHIKEY: LNQVTSROQXJCDD-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 169.5964052
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
345	89
346	1000

NAME: Uridine 5'-diphospho-D-glucose
PRECURSORMZ: 565.0477448
PRECURSORTYPE: [M-H]-
FORMULA: C15H24N2O17P2
Ontology: Pyrimidine nucleotide sugars
INCHIKEY: HSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 207.4354114
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
78	92
79	334
97	94
241	185
280	51
322	231
323	1000

NAME: D-Panose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: OWEGMIWEEQEYGQ-RKEGTIJYSA-N
SMILES: OC[C@H]1O[C@H](OCC2O[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.2826537
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
161	63
341	106
342	89
502	88
503	1000

NAME: (+/-)-cis,trans-abscisic acid
PRECURSORMZ: 263.1288826
PRECURSORTYPE: [M-H]-
FORMULA: C15H20O4
Ontology: Abscisic acids and derivatives
INCHIKEY: JLIDBLDQVAYHNE-YKALOCIXSA-N
SMILES: C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O
RETENTIONTIME: 
CCS: 165.8573521
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
136	41
152	238
153	1000
163	59
204	389
219	137

NAME: Nystose Trihydrate
PRECURSORMZ: 665.2145819
PRECURSORTYPE: [M-H]-
FORMULA: C24H42O21
Ontology: Oligosaccharides
INCHIKEY: FLDFNEBHEXLZRX-DLQNOBSRSA-N
SMILES: OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 233.7912471
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
664	198
665	1000

NAME: Pyridoxal 5-phosphate
PRECURSORMZ: 246.0172975
PRECURSORTYPE: [M-H]-
FORMULA: C8H10NO6P
Ontology: Pyridoxals and derivatives
INCHIKEY: NGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES: CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=N1
RETENTIONTIME: 
CCS: 147.7236448
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
97	1000

NAME: 3,4-Dihydroxyphenylacetic acid
PRECURSORMZ: 167.0349822
PRECURSORTYPE: [M-H]-
FORMULA: C8H8O4
Ontology: Catechols
INCHIKEY: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
SMILES: OC(=O)CC1=CC(O)=C(O)C=C1
RETENTIONTIME: 
CCS: 132.4441112
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
122	118
123	1000

NAME: Hyperoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-DTGCRPNFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
299	243
300	1000
301	478
462	412
463	857

NAME: Myricitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 202.9005839
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
462	103
463	1000

NAME: Isorhamnetin-3-O-rutinoside
PRECURSORMZ: 623.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C28H32O16
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: UIDGLYUNOUKLBM-GEBJFKNCSA-N
SMILES: COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 223.4724829
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
313	86
314	660
315	1000
316	126
620	53
621	85
622	386
623	838

NAME: Myricitrin
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N
SMILES: C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 202.9005839
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
316	34
462	269
463	1000

NAME: 4-deoxyphloridzin
PRECURSORMZ: 419.1347559
PRECURSORTYPE: [M-H]-
FORMULA: C21H24O9
Ontology: Flavonoid O-glycosides
INCHIKEY: NLGUKXQDDTZCDG-UHFFFAOYNA-N
SMILES: OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O
RETENTIONTIME: 
CCS: 219.3678571
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
150	72
151	1000
256	168
257	716

NAME: Datiscin
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: BJJCTXDEJUWVIC-UHFFFAOYNA-N
SMILES: CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=CC=C3O)C(O)C(O)C2O)C(O)C(O)C1O
RETENTIONTIME: 
CCS: 265.0770965
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
592	169
593	1000

NAME: Luteolin-4'-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid O-glycosides
INCHIKEY: UHNXUSWGOJMEFO-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 230.1683295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
133	33
284	508
285	1000

NAME: alpha-D-glucose-1-phosphate dipotassium salt dihydate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-GASJEMHNSA-N
SMILES: OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
78	217
79	1000
97	58

NAME: Luteolin-4'-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid O-glycosides
INCHIKEY: UHNXUSWGOJMEFO-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 230.1683295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
284	210
285	1000

NAME: N-Isovaleroylglycine
PRECURSORMZ: 158.0822668
PRECURSORTYPE: [M-H]-
FORMULA: C7H13NO3
Ontology: N-acyl-alpha amino acids
INCHIKEY: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(O)=NCC(O)=O
RETENTIONTIME: 
CCS: 137.3734757
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
74	90
157	48
158	1000

NAME: Acacetin
PRECURSORMZ: 283.061197
PRECURSORTYPE: [M-H]-
FORMULA: C16H12O5
Ontology: 4'-O-methylated flavonoids
INCHIKEY: DANYIYRPLHHOCZ-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
RETENTIONTIME: 
CCS: 166.0181531
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
282	106
283	1000

NAME: Hyperoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-DTGCRPNFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
298	35
299	545
300	1000
301	696
462	43
463	184

NAME: 5-Hydroxyindoleacetic acid
PRECURSORMZ: 190.0509667
PRECURSORTYPE: [M-H]-
FORMULA: C10H9NO3
Ontology: Indole-3-acetic acid derivatives
INCHIKEY: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: OC(=O)CC1=CNC2=C1C=C(O)C=C2
RETENTIONTIME: 
CCS: 139.9801741
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 1
144	1000

NAME: Kaempferol-3-O-rutinoside
PRECURSORMZ: 593.1511938
PRECURSORTYPE: [M-H]-
FORMULA: C27H30O15
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: RTATXGUCZHCSNG-QHWHWDPRSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 224.998807
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
282	46
283	336
284	802
285	1000
286	70
591	60
592	147
593	203

NAME: Stachyose n-Hydrate
PRECURSORMZ: 665.2145819
PRECURSORTYPE: [M-H]-
FORMULA: C24H42O21
Ontology: Oligosaccharides
INCHIKEY: UQZIYBXSHAGNOE-XNSRJBNMSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 226.6763869
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 11
87	66
89	148
107	34
178	126
179	464
382	73
383	1000
384	93
385	40
426	35
665	209

NAME: alpha-D-glucose-1-phosphate dipotassium salt dihydate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-GASJEMHNSA-N
SMILES: OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
79	416
97	49
258	55
259	1000

NAME: Nystose Trihydrate
PRECURSORMZ: 665.2145819
PRECURSORTYPE: [M-H]-
FORMULA: C24H42O21
Ontology: Oligosaccharides
INCHIKEY: FLDFNEBHEXLZRX-DLQNOBSRSA-N
SMILES: OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 233.7912471
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
664	274
665	1000

NAME: 5-Hydroxyindoleacetic acid
PRECURSORMZ: 190.0509667
PRECURSORTYPE: [M-H]-
FORMULA: C10H9NO3
Ontology: Indole-3-acetic acid derivatives
INCHIKEY: DUUGKQCEGZLZNO-UHFFFAOYSA-N
SMILES: OC(=O)CC1=CNC2=C1C=C(O)C=C2
RETENTIONTIME: 
CCS: 139.9801741
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 3
146	335
189	66
190	1000

NAME: alpha-D-Galactose-1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
78	440
79	1000
96	77
97	291

NAME: Luteolin-4'-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid O-glycosides
INCHIKEY: UHNXUSWGOJMEFO-QNDFHXLGSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 230.1683295
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
284	91
285	1000
286	97
446	255
447	491

NAME: alpha-D-Galactose-1-phosphate
PRECURSORMZ: 259.0224425
PRECURSORTYPE: [M-H]-
FORMULA: C6H13O9P
Ontology: Monosaccharide phosphates
INCHIKEY: HXXFSFRBOHSIMQ-FPRJBGLDSA-N
SMILES: OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 146.1664715
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
78	357
79	1000
96	164
97	330
258	56
259	139

NAME: Hyperoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-DTGCRPNFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
299	258
300	1000
301	498
462	264
463	319

NAME: Hyperoside
PRECURSORMZ: 463.0881996
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O12
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: OVSQVDMCBVZWGM-DTGCRPNFSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
RETENTIONTIME: 
CCS: 201.8799825
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
271	34
298	44
299	295
300	1000
301	452
462	88
463	159

NAME: 1-Kestose
PRECURSORMZ: 503.1617585
PRECURSORTYPE: [M-H]-
FORMULA: C18H32O16
Ontology: Oligosaccharides
INCHIKEY: VAWYEUIPHLMNNF-OESPXIITSA-N
SMILES: OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 206.500721
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
502	362
503	1000

NAME: 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphoethanolamine
PRECURSORMZ: 424.2469631
PRECURSORTYPE: [M-H]-
FORMULA: C19H40NO7P
Ontology: 1-acyl-sn-glycero-3-phosphoethanolamines
INCHIKEY: RPXHXZNGZBHSMJ-GOSISDBHSA-N
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN
RETENTIONTIME: 
CCS: 226.8270006
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
226	179
227	1000

NAME: Stachyose n-Hydrate
PRECURSORMZ: 665.2145819
PRECURSORTYPE: [M-H]-
FORMULA: C24H42O21
Ontology: Oligosaccharides
INCHIKEY: UQZIYBXSHAGNOE-XNSRJBNMSA-N
SMILES: OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 226.6763869
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 8
179	340
281	46
341	87
383	699
484	56
663	67
664	392
665	1000

NAME: Thymidine
PRECURSORMZ: 241.0829951
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N2O5
Ontology: Pyrimidine 2'-deoxyribonucleosides
INCHIKEY: IQFYYKKMVGJFEH-XLPZGREQSA-N
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O
RETENTIONTIME: 
CCS: 154.2132911
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
240	38
241	1000

NAME: 3'-Dephosphocoenzyme A
PRECURSORMZ: 686.1416029
PRECURSORTYPE: [M-H]-
FORMULA: C21H35N7O13P2S
Ontology: Purine ribonucleoside diphosphates
INCHIKEY: KDTSHFARGAKYJN-DRCCLKDXSA-N
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCS
RETENTIONTIME: 
CCS: 232.2920634
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
685	322
686	1000

NAME: Adenosine 5'-monophosphate
PRECURSORMZ: 346.0558083
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N5O7P
Ontology: Purine ribonucleoside monophosphates
INCHIKEY: UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
RETENTIONTIME: 
CCS: 170.2284352
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
345	262
346	1000

NAME: (S)-1-Aminoethylphosphonic acid
PRECURSORMZ: 124.0169036
PRECURSORTYPE: [M-H]-
FORMULA: C2H8NO3P
Ontology: Organic phosphonic acids
INCHIKEY: UIQSKEDQPSEGAU-REOHCLBHSA-N
SMILES: C[C@@H](N)P(O)(O)=O
RETENTIONTIME: 
CCS: 126.4690559
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 2
123	39
124	1000

NAME: Thymidine
PRECURSORMZ: 241.0829951
PRECURSORTYPE: [M-H]-
FORMULA: C10H14N2O5
Ontology: Pyrimidine 2'-deoxyribonucleosides
INCHIKEY: IQFYYKKMVGJFEH-XLPZGREQSA-N
SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O
RETENTIONTIME: 
CCS: 154.2132911
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 5
41	259
42	1000
151	51
240	79
241	464

NAME: N-Isovaleroylglycine
PRECURSORMZ: 158.0822668
PRECURSORTYPE: [M-H]-
FORMULA: C7H13NO3
Ontology: N-acyl-alpha amino acids
INCHIKEY: ZRQXMKMBBMNNQC-UHFFFAOYSA-N
SMILES: CC(C)CC(O)=NCC(O)=O
RETENTIONTIME: 
CCS: 137.3734757
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 4
73	137
74	1000
114	94
158	220

NAME: Guanosine-3',5'-cyclic monophosphate
PRECURSORMZ: 344.0401582
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N5O7P
Ontology: 3',5'-cyclic purine nucleotides
INCHIKEY: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
SMILES: O[C@H]1[C@@H](O[C@@H]2COP(O)(=O)O[C@@H]12)N1C=NC2=C1NC(=N)N=C2O
RETENTIONTIME: 
CCS: 169.0791499
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 7
78	63
79	126
132	112
133	51
149	55
150	1000
343	49

NAME: Kaempferol-3-O-glucoside
PRECURSORMZ: 447.093285
PRECURSORTYPE: [M-H]-
FORMULA: C21H20O11
Ontology: Flavonoid-3-O-glycosides
INCHIKEY: JPUKWEQWGBDDQB-QSOFNFLRSA-N
SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
RETENTIONTIME: 
CCS: 199.6625881
IONMODE: Negative
INSTRUMENTTYPE: 
INSTRUMENT: 
COLLISIONENERGY: 
Comment: registered in Respect
Num Peaks: 6
283	118
284	580
285	166
445	39
446	538
447	1000

