ACCESSION: MSBNK-RIKEN-PR302361
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$SPLASH: splash10-0udi-1319000000-6625bda7b1ec4b3820ba
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  69.03345 54.0 54
  71.77064 13.0 13
  85.03072 77.0 77
  87.03925 17.0 17
  115.04686 13.0 13
  121.02515 15.0 15
  133.04774 19.0 19
  137.02342 68.0 68
  152.98463 16.0 16
  153.00583 18.0 18
  153.02002 77.0 77
  153.03163 13.0 13
  161.06277 26.0 26
  163.01524 12.0 12
  163.03815 22.0 22
  164.05046 21.0 21
  164.8813 12.0 12
  165.01134 58.0 58
  165.02249 35.0 35
  173.0188 15.0 15
  173.05688 26.0 26
  179.03716 26.0 26
  203.01579 15.0 15
  229.03575 13.0 13
  229.06163 30.0 30
  230.47878 18.0 18
  247.05594 17.0 17
  247.06725 15.0 15
  257.0347 38.0 38
  258.18857 12.0 12
  285.03101 13.0 13
  288.42856 20.0 20
  299.05951 15.0 15
  302.03842 12.0 12
  303.02585 22.0 22
  303.05328 1000.0 999
  303.99939 12.0 12
  304.0434 51.0 51
  304.0607 89.0 89
  305.0481 12.0 12
  306.46088 28.0 28
  308.94302 16.0 16
  309.15756 13.0 13
  315.05508 13.0 13
  316.07346 16.0 16
  327.05994 16.0 16
  328.06509 13.0 13
  345.07864 17.0 17
  381.02362 15.0 15
  381.06171 13.0 13
  399.06085 13.0 13
//