MassBank Record: MSBNK-RIKEN-PR306451
ACCESSION: MSBNK-RIKEN-PR306451
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: splash10-0w29-0159600000-20b5e792ad8179770fcc
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
52.7534 6.0 6
121.02919 9.0 9
125.02379 7.0 7
131.19817 5.0 5
149.99866 6.0 6
151.00221 98.0 98
152.00513 7.0 7
163.00066 9.0 9
163.25627 6.0 6
174.0367 6.0 6
178.996 20.0 20
179.00888 5.0 5
187.04765 9.0 9
203.02478 12.0 12
211.03708 26.0 26
212.04669 7.0 7
227.03719 9.0 9
229.81128 7.0 7
240.04399 7.0 7
242.0202 12.0 12
243.02753 63.0 63
243.04787 7.0 7
245.0441 15.0 15
254.02501 11.0 11
255.03145 138.0 138
256.01978 9.0 9
256.03622 32.0 32
270.01764 20.0 20
271.02304 325.0 325
272.02963 62.0 62
273.03516 17.0 17
283.0155 7.0 7
283.02444 8.0 8
298.01593 13.0 13
299.01602 60.0 60
299.8049 6.0 6
300.0264 840.0 839
301.03448 551.0 550
302.03525 116.0 116
303.03757 8.0 8
303.04758 7.0 7
343.04675 11.0 11
353.09595 5.0 5
461.07373 23.0 23
462.06845 8.0 8
462.08575 22.0 22
463.08701 1000.0 999
463.14539 6.0 6
//