ACCESSION: MSBNK-RIKEN-PR306051
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$SMILES: OC1COC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.695633
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 595.13045834783

PK$SPLASH: splash10-0fk9-0291000000-8e4985f93282c9836b6f
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  63.02395 5.0 5
  91.01256 6.0 6
  107.01212 21.0 21
  107.01759 11.0 11
  108.01936 7.0 7
  109.02898 8.0 8
  120.01258 6.0 6
  121.02804 23.0 23
  134.25404 6.0 6
  135.01007 5.0 5
  136.01355 15.0 15
  148.01088 10.0 10
  149.02588 11.0 11
  151.00233 182.0 182
  152.00508 25.0 25
  159.06369 11.0 11
  162.02979 6.0 6
  162.99455 12.0 12
  163.00359 21.0 21
  163.04243 7.0 7
  164.00748 18.0 18
  167.04744 12.0 12
  177.01886 9.0 9
  179.00009 35.0 35
  180.00543 12.0 12
  182.81851 10.0 10
  187.03209 12.0 12
  192.00345 12.0 12
  196.81892 6.0 6
  199.0349 12.0 12
  211.04247 5.0 5
  212.04137 11.0 11
  215.03722 14.0 14
  216.03632 27.0 27
  226.02553 19.0 19
  227.032 44.0 44
  228.03627 12.0 12
  230.05936 8.0 8
  239.03239 8.0 8
  242.02126 15.0 15
  243.02696 150.0 150
  244.03159 10.0 10
  245.04175 20.0 20
  245.05275 12.0 12
  246.06149 5.0 5
  254.02168 27.0 27
  255.02734 498.0 498
  256.0322 84.0 84
  256.94583 10.0 10
  257.03662 7.0 7
  259.0275 9.0 9
  271.02222 1000.0 999
  272.02173 61.0 61
  272.0307 73.0 73
  273.02875 12.0 12
  283.02533 13.0 13
  299.02356 14.0 14
  300.02383 232.0 232
  300.03293 118.0 118
  301.02777 80.0 80
  301.04095 21.0 21
  302.03323 10.0 10
//