ACCESSION: MSBNK-RIKEN-PR100820
RECORD_TITLE: Vitexin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Vitexin
CH$NAME: Vitx
CH$NAME: apigenin-8-C-glucoside
CH$NAME: 8-beta-D-Glucopyranosyl-apigenin
CH$NAME: Orientoside
CH$COMPOUND_CLASS: Carbohydrate
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.10565
CH$SMILES: OC[C@H]([C@@H](O)4)O[C@H]([C@H](O)[C@@H](O)4)c(c(O)3)c(O1)c(c(O)c3)C(=O)C=C(c(c2)ccc(O)c2)1
CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: CAS 3681-93-4
CH$LINK: CHEMSPIDER 4444098
CH$LINK: KEGG C01460
CH$LINK: KNAPSACK C00001110
CH$LINK: PUBCHEM CID:5280441
CH$LINK: INCHIKEY SGEWCQFRYRRZDC-VPRICQMDSA-N
CH$LINK: COMPTOX DTXSID90190287

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 431.09784
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01q9-0159500000-583034e46f0e579a0fed
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  117.0356 777.5 189
  283.0634 2672 649
  311.0576 4115 999
  341.0706 415.8 101
  431.0978 2775 674
//