ACCESSION: MSBNK-RIKEN-PR306530
RECORD_TITLE: Quercetin-3-O-glucoside; 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$NAME: Quercetin-3-O-glucoside
CH$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 4.0272
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$SPLASH: splash10-0w29-0149500000-9e6ea782767723f6d176
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  63.02499 5.0 5
  108.01617 5.0 5
  121.02249 8.0 8
  135.00833 13.0 13
  151.0007 50.0 50
  151.01277 10.0 10
  152.00478 9.0 9
  153.02232 5.0 5
  161.0282 6.0 6
  163.00047 11.0 11
  178.99893 61.0 61
  189.02036 6.0 6
  199.04218 9.0 9
  200.0443 6.0 6
  201.01277 10.0 10
  207.99803 7.0 7
  211.03511 10.0 10
  211.04549 6.0 6
  213.01337 8.0 8
  226.03682 8.0 8
  227.03204 20.0 20
  227.04651 11.0 11
  228.04131 14.0 14
  229.01666 5.0 5
  241.0153 6.0 6
  243.02798 82.0 82
  245.03792 14.0 14
  250.30743 6.0 6
  254.02208 6.0 6
  255.01445 16.0 16
  255.03207 143.0 143
  256.03271 10.0 10
  257.03085 7.0 7
  270.01898 32.0 32
  271.02322 325.0 325
  272.0271 48.0 48
  272.03653 26.0 26
  273.02942 22.0 22
  283.02658 6.0 6
  299.01453 33.0 33
  300.02609 833.0 832
  300.95068 6.0 6
  301.03354 695.0 694
  302.0376 106.0 106
  303.05072 6.0 6
  316.71735 6.0 6
  461.05466 5.0 5
  461.07736 31.0 31
  462.07556 52.0 52
  463.08649 1000.0 999
//