ACCESSION: MSBNK-RIKEN-PR302382
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$SPLASH: splash10-0udi-1229000000-fdc5256fe0548dd3ad68
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  59.0497 10.0 10
  60.03913 8.0 8
  60.5118 6.0 6
  69.03538 8.0 8
  71.01169 8.0 8
  73.03001 26.0 26
  85.03049 40.0 40
  87.04037 17.0 17
  97.02779 57.0 57
  98.03538 12.0 12
  98.081 6.0 6
  109.02576 20.0 20
  111.00677 8.0 8
  123.00666 5.0 5
  127.03866 11.0 11
  127.04801 6.0 6
  133.05154 13.0 13
  137.01334 8.0 8
  137.01984 21.0 21
  137.0298 8.0 8
  139.0249 11.0 11
  139.03178 7.0 7
  149.03265 6.0 6
  151.04532 10.0 10
  153.00827 11.0 11
  153.0163 16.0 16
  153.0235 14.0 14
  154.01727 12.0 12
  161.05934 6.0 6
  163.04057 5.0 5
  165.00008 8.0 8
  165.01054 14.0 14
  165.02054 44.0 44
  169.59068 6.0 6
  170.02206 7.0 7
  183.85139 5.0 5
  187.03854 11.0 11
  201.05309 8.0 8
  202.05771 12.0 12
  213.05904 8.0 8
  228.89999 9.0 9
  229.04401 58.0 58
  230.39845 7.0 7
  231.06035 14.0 14
  245.04094 10.0 10
  246.05907 6.0 6
  247.07182 13.0 13
  257.01831 17.0 17
  257.04636 51.0 51
  258.04785 32.0 32
  270.20514 6.0 6
  273.99875 9.0 9
  274.03189 8.0 8
  274.04407 22.0 22
  274.12683 7.0 7
  276.05099 5.0 5
  285.01556 17.0 17
  285.02652 20.0 20
  291.53528 9.0 9
  299.05606 10.0 10
  302.2399 8.0 8
  303.00504 24.0 24
  303.04807 1000.0 999
  304.01907 8.0 8
  304.05176 198.0 198
  305.04776 14.0 14
  305.06897 11.0 11
  306.05539 5.0 5
  310.23386 9.0 9
  393.06015 6.0 6
//