ACCESSION: MSBNK-RIKEN-PR302387
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$SPLASH: splash10-0udi-0009010000-3e92df8b4ad0afb0e073
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  73.02717 19.0 19
  85.02534 10.0 10
  97.02245 9.0 9
  97.03057 10.0 10
  99.03711 5.0 5
  109.02714 10.0 10
  115.03665 9.0 9
  127.03722 16.0 16
  133.04424 6.0 6
  133.05145 7.0 7
  133.05832 9.0 9
  145.04138 16.0 16
  145.05318 9.0 9
  163.06268 31.0 31
  193.04097 8.0 8
  241.07675 9.0 9
  259.08185 12.0 12
  295.10471 5.0 5
  300.88907 5.0 5
  303.00919 8.0 8
  303.0488 1000.0 999
  304.01874 11.0 11
  304.04404 44.0 44
  304.05301 145.0 145
  305.04742 21.0 21
  305.06918 7.0 7
  345.04294 5.0 5
  411.08517 9.0 9
  435.08505 7.0 7
  435.09988 16.0 16
  435.12653 5.0 5
  436.09055 8.0 8
  465.06305 12.0 12
  465.11011 60.0 60
  467.09665 13.0 13
  597.14514 115.0 115
  597.16473 44.0 44
//