MassBank Record: MSBNK-RIKEN-PR306471
ACCESSION: MSBNK-RIKEN-PR306471
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: splash10-0w29-0049600000-d0a289745495056cacf3
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
83.01171 6.0 6
107.00928 14.0 14
121.02402 7.0 7
135.00879 5.0 5
151.00516 40.0 40
151.67944 5.0 5
152.00998 5.0 5
178.9986 51.0 51
183.04288 6.0 6
189.05699 5.0 5
205.94942 5.0 5
211.04224 7.0 7
213.00616 6.0 6
226.01753 6.0 6
227.02888 8.0 8
227.0377 8.0 8
228.03371 7.0 7
239.03358 5.0 5
242.01801 17.0 17
242.03563 8.0 8
243.02271 21.0 21
243.03027 25.0 25
244.02859 18.0 18
245.03867 23.0 23
254.02321 18.0 18
255.02878 137.0 137
256.02164 12.0 12
256.0318 13.0 13
257.03763 9.0 9
269.04471 6.0 6
270.01752 11.0 11
271.02261 280.0 280
272.01718 17.0 17
272.03082 62.0 62
273.02744 5.0 5
273.04449 17.0 17
283.02084 13.0 13
299.00723 17.0 17
299.02344 38.0 38
300.02499 805.0 804
301.03177 625.0 624
301.06458 9.0 9
302.03091 39.0 39
302.043 44.0 44
303.03748 11.0 11
343.06894 6.0 6
461.06082 25.0 25
462.04684 8.0 8
462.07495 56.0 56
463.08533 1000.0 999
//