ACCESSION: MSBNK-RIKEN-PR302797
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$SPLASH: splash10-0udi-1971000000-5a5e6e3c643424bc1887
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  69.03182 135.0 135
  72.58186 127.0 127
  85.0295 152.0 152
  109.02981 180.0 180
  109.85114 82.0 82
  111.00915 131.0 131
  117.06889 82.0 82
  133.02553 70.0 70
  137.01216 74.0 74
  137.02098 102.0 102
  137.03093 217.0 217
  153.00233 135.0 135
  153.01802 1000.0 999
  154.01918 283.0 283
  165.00908 279.0 279
  165.01787 135.0 135
  166.0228 94.0 94
  169.52667 131.0 131
  179.02867 86.0 86
  181.02942 148.0 148
  183.03751 94.0 94
  187.0415 102.0 102
  191.07211 148.0 148
  201.05672 422.0 422
  202.05125 164.0 164
  203.17165 90.0 90
  204.04164 90.0 90
  211.03651 209.0 209
  229.04355 311.0 311
  229.05453 74.0 74
  232.04224 135.0 135
  245.0446 107.0 107
  246.50652 119.0 119
  257.04431 328.0 328
  257.05807 291.0 291
  267.01648 115.0 115
  275.07172 82.0 82
  281.47278 135.0 135
  286.68732 115.0 115
  303.05197 512.0 511
  304.04849 172.0 172
  314.07538 70.0 70
  410.49683 86.0 86
//