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MassBank Record: PR302766

Quercetin-3-O-galactoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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-SA NC
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
//

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