ACCESSION: MSBNK-RIKEN-PR306511
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$SPLASH: splash10-0w29-0049500000-7a75724cf0393609156f
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  150.99995 57.0 57
  151.00995 9.0 9
  152.00919 9.0 9
  158.04573 8.0 8
  163.00267 13.0 13
  178.99548 42.0 42
  189.01857 7.0 7
  190.02469 6.0 6
  192.00577 12.0 12
  211.03616 7.0 7
  212.0367 6.0 6
  214.02695 8.0 8
  215.03036 15.0 15
  215.13506 6.0 6
  226.02573 6.0 6
  227.02191 17.0 17
  227.03494 28.0 28
  228.03743 8.0 8
  229.04662 8.0 8
  241.01025 8.0 8
  242.01607 18.0 18
  243.01591 12.0 12
  243.02716 53.0 53
  244.02951 15.0 15
  254.02109 14.0 14
  255.02667 124.0 124
  256.03503 12.0 12
  270.01532 8.0 8
  271.02335 331.0 331
  272.02487 97.0 97
  272.56897 5.0 5
  273.02133 13.0 13
  273.03363 11.0 11
  273.21848 6.0 6
  298.00461 7.0 7
  299.01587 39.0 39
  299.02707 12.0 12
  300.02597 834.0 833
  301.03168 698.0 697
  302.03427 97.0 97
  303.04123 15.0 15
  313.52567 6.0 6
  314.03293 5.0 5
  343.04562 12.0 12
  402.03406 5.0 5
  432.08063 6.0 6
  461.06476 21.0 21
  461.07898 18.0 18
  462.07367 50.0 50
  463.08563 1000.0 999
  463.13193 8.0 8
//