ACCESSION: MSBNK-RIKEN-PR309240
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: Annotation level-1

CH$NAME: Quercetin-3-O-vicianoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₂₆H₂₈O₁₆
CH$EXACT_MASS: 596.494
CH$SMILES: OC1COC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O
CH$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
CH$LINK: INCHIKEY YNMFDPCLPIMRFD-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.7
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 595.13046

PK$SPLASH: splash10-0f6t-0028090000-7f1851058685d04e4246
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  108.01897 25.0 3
  125.02704 21.0 2
  139.56839 35.0 4
  148.01913 29.0 3
  150.99986 172.0 20
  162.99979 25.0 3
  169.12447 26.0 3
  172.02008 20.0 2
  178.99449 130.0 15
  179.00195 108.0 12
  192.00902 22.0 3
  195.04733 24.0 3
  200.03831 20.0 2
  209.00089 27.0 3
  214.59735 23.0 3
  215.82985 20.0 2
  216.03661 22.0 3
  217.01357 69.0 8
  220.05846 18.0 2
  227.03403 74.0 8
  229.01187 28.0 3
  229.03807 25.0 3
  229.05232 49.0 6
  229.47745 27.0 3
  239.03458 36.0 4
  242.02231 18.0 2
  243.01923 63.0 7
  243.02943 25.0 3
  245.04451 21.0 2
  247.05116 18.0 2
  254.01581 32.0 4
  255.0209 138.0 16
  255.0278 230.0 26
  255.05676 31.0 4
  255.07747 29.0 3
  256.02979 43.0 5
  256.04074 30.0 3
  256.05621 21.0 2
  257.04608 20.0 2
  258.04889 19.0 2
  259.05972 22.0 3
  270.0246 30.0 3
  271.0213 823.0 94
  272.02783 144.0 17
  273.0311 20.0 2
  274.03241 18.0 2
  283.02582 20.0 2
  284.02975 18.0 2
  293.08026 25.0 3
  296.02872 25.0 3
  298.01544 30.0 3
  299.0094 164.0 19
  299.02951 52.0 6
  299.05936 25.0 3
  299.96255 23.0 3
  300.02457 4419.0 507
  301.03201 2995.0 344
  302.03592 583.0 67
  302.07904 18.0 2
  303.03952 72.0 8
  311.01318 37.0 4
  313.94122 18.0 2
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  322.98349 20.0 2
  343.02847 23.0 3
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  344.04898 34.0 4
  351.16223 18.0 2
  368.24533 26.0 3
  372.17346 23.0 3
  387.92636 19.0 2
  411.91092 20.0 2
  412.58084 45.0 5
  419.13425 34.0 4
  426.6153 33.0 4
  445.39758 27.0 3
  461.03528 26.0 3
  471.10822 22.0 3
  593.10077 163.0 19
  594.11676 82.0 9
  595.12854 8704.0 999
  595.216 39.0 4
//