MassBank Record: MSBNK-RIKEN-PR306446
ACCESSION: MSBNK-RIKEN-PR306446
RECORD_TITLE: Quercetin-3-O-galactoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: Quercetin-3-O-galactoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C21H20O12
CH$EXACT_MASS: 464.379
CH$SMILES: OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2
CH$LINK: INCHIKEY
OVSQVDMCBVZWGM-UHFFFAOYSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.986217
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 463.08819964783
PK$SPLASH: splash10-00di-0390000000-d0ce86b37921db5a832c
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
66.12411 7.0 7
74.7467 7.0 7
80.99932 6.0 6
83.01327 13.0 13
91.01463 8.0 8
93.03382 7.0 7
96.02127 13.0 13
107.01216 68.0 68
108.02 29.0 29
108.03014 8.0 8
109.02719 26.0 26
115.37562 6.0 6
119.0123 15.0 15
120.99693 8.0 8
121.02855 33.0 33
121.99317 6.0 6
122.03543 10.0 10
124.01444 7.0 7
125.02995 9.0 9
127.05301 9.0 9
131.04565 8.0 8
133.02917 7.0 7
133.99615 19.0 19
134.00529 7.0 7
135.00546 25.0 25
135.01144 30.0 30
136.02065 6.0 6
138.02249 10.0 10
139.05946 8.0 8
141.03146 7.0 7
141.03754 6.0 6
143.04997 22.0 22
147.01091 8.0 8
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148.01607 78.0 78
151.00381 65.0 65
152.00859 20.0 20
153.02924 7.0 7
153.0354 10.0 10
155.04782 6.0 6
156.40891 9.0 9
157.03255 15.0 15
159.03741 13.0 13
161.02054 21.0 21
163.00563 42.0 42
164.0094 14.0 14
165.01047 8.0 8
170.03229 23.0 23
171.04272 49.0 49
172.0459 14.0 14
172.05588 10.0 10
173.02452 6.0 6
173.05145 9.0 9
173.06035 6.0 6
174.02849 13.0 13
175.03793 24.0 24
181.03885 7.0 7
183.03842 17.0 17
183.05 55.0 55
184.00726 10.0 10
184.04454 6.0 6
185.0098 9.0 9
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185.0627 6.0 6
186.01999 8.0 8
186.02882 9.0 9
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187.04204 31.0 31
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197.02356 12.0 12
198.03078 55.0 55
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199.80711 7.0 7
200.04497 8.0 8
201.01778 39.0 39
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202.03 22.0 22
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212.00397 8.0 8
213.01881 43.0 43
213.41422 6.0 6
214.02443 34.0 34
214.89819 8.0 8
215.03333 51.0 51
215.04022 30.0 30
216.03456 9.0 9
216.04796 6.0 6
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222.99001 8.0 8
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226.02989 29.0 29
226.08774 10.0 10
227.03336 135.0 135
227.04645 18.0 18
227.95404 6.0 6
228.03954 35.0 35
228.23354 16.0 16
229.01215 49.0 49
237.00882 25.0 25
241.00854 39.0 39
241.02184 24.0 24
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243.02719 345.0 345
244.03378 47.0 47
244.07556 8.0 8
245.02412 6.0 6
245.05048 6.0 6
246.00839 6.0 6
246.04468 8.0 8
253.01076 18.0 18
254.02679 16.0 16
254.55075 7.0 7
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255.02701 348.0 348
255.04399 61.0 61
255.50365 6.0 6
256.03116 69.0 69
257.04156 6.0 6
269.01053 6.0 6
271.02356 1000.0 999
271.21979 6.0 6
272.02872 127.0 127
298.96979 6.0 6
299.02936 20.0 20
299.04749 6.0 6
300.02277 37.0 37
300.04123 7.0 7
301.6041 9.0 9
366.41315 7.0 7
//