ACCESSION: MSBNK-RIKEN-PR100370
RECORD_TITLE: Vitexin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 433.11344
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0189600000-fd0b1e9721d23e12d4c6
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  121.0309 406.1 218
  255.0691 266.1 143
  256.0766 224.9 121
  283.0638 1290 692
  284.0718 790.3 424
  295.0643 303 163
  297.0795 401.7 216
  313.0744 1614 866
  323.0946 368.2 198
  337.0747 361.5 194
  367.0856 300.7 161
  379.0859 225.4 121
  397.0957 589.2 316
  415.1061 632 339
  433.1134 1861 999
//