ACCESSION: MSBNK-RIKEN-PR302349
RECORD_TITLE: Quercetin-3-O-vicianoside; 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$NAME: Quercetin-3-O-vicianoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₆H₂₈O₁₆
CH$EXACT_MASS: 596.494
CH$SMILES: O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1
CH$LINK: INCHIKEY YNMFDPCLPIMRFD-KSPKLRDJSA-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 3.699367
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 597.1450113

PK$SPLASH: splash10-0f6t-0007290000-ff16d2965f3ea27336d8
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  85.02103 7.0 7
  115.04124 8.0 8
  145.05136 10.0 10
  163.0645 11.0 11
  179.63974 8.0 8
  181.03549 6.0 6
  223.05498 16.0 16
  259.07077 19.0 19
  277.0882 9.0 9
  295.10187 23.0 23
  301.01987 6.0 6
  302.95764 7.0 7
  302.99667 13.0 13
  303.0079 20.0 20
  303.0517 735.0 734
  304.05099 216.0 216
  305.06027 30.0 30
  306.0564 11.0 11
  306.74451 6.0 6
  313.83701 8.0 8
  333.88104 9.0 9
  345.07227 18.0 18
  374.6803 7.0 7
  399.07758 12.0 12
  402.33188 8.0 8
  409.49976 11.0 11
  435.0882 98.0 98
  435.13004 9.0 9
  436.07736 11.0 11
  436.09149 18.0 18
  436.11279 8.0 8
  437.10178 16.0 16
  446.08002 14.0 14
  447.05576 9.0 9
  447.09515 9.0 9
  465.05783 8.0 8
  465.09671 102.0 102
  465.12735 8.0 8
  465.31717 9.0 9
  466.09308 9.0 9
  466.11163 21.0 21
  476.00095 11.0 11
  597.03424 8.0 8
  597.09119 14.0 14
  597.12701 281.0 281
  597.15033 1000.0 999
//