MassBank Record: MSBNK-RIKEN-PR302766
ACCESSION: MSBNK-RIKEN-PR302766
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$SMILES: OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
CH$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/t13-,15+,17+,18-,21+/m1/s1
CH$LINK: INCHIKEY
OVSQVDMCBVZWGM-DTGCRPNFSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 +3.00 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$CHROMATOGRAPHY: RETENTION_TIME 3.99655
AC$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$FOCUSED_ION: PRECURSOR_M/Z 465.1027525
PK$SPLASH: splash10-0ufr-1973000000-d24b75f46072de1048f3
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
64.13017 140.0 140
77.03941 124.0 124
91.03439 204.0 204
97.02929 177.0 177
109.02502 140.0 140
111.00611 220.0 220
118.07546 140.0 140
121.02295 263.0 263
129.05534 108.0 108
137.02078 263.0 263
137.03212 328.0 328
147.02034 156.0 156
150.02153 108.0 108
153.02016 737.0 736
159.04652 140.0 140
162.0285 129.0 129
165.01462 183.0 183
165.0311 108.0 108
166.44267 108.0 108
167.02278 108.0 108
173.05594 247.0 247
179.04491 210.0 210
184.04016 172.0 172
184.05827 161.0 161
187.03835 167.0 167
201.02197 91.0 91
201.0611 484.0 484
202.05948 242.0 242
217.04898 188.0 188
219.03412 172.0 172
219.06856 97.0 97
228.03394 97.0 97
229.047 1000.0 999
229.05652 312.0 312
241.03348 129.0 129
245.03687 151.0 151
247.07515 172.0 172
257.05298 108.0 108
274.04819 118.0 118
285.02097 108.0 108
286.87741 140.0 140
303.04227 366.0 366
303.05347 882.0 881
305.05063 339.0 339
306.0687 97.0 97
//