ACCESSION: MSBNK-RIKEN-PR100673
RECORD_TITLE: Puerarin; 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$NAME: Puerarin
CH$NAME: Ddze-8-C-Glc
CH$NAME: daidzein-8-C-glucoside
CH$NAME: kakonein
CH$NAME: 8-Glucosyldaidzein
CH$NAME: 4',7-dihydroxy-8-C-glucosylisoflavone
CH$NAME: 8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₁H₂₀O₉
CH$EXACT_MASS: 416.11073
CH$SMILES: OC[C@H]([C@@H](O)4)O[C@H]([C@H](O)[C@@H](O)4)c(c(O)3)c(O2)c(cc3)C(=O)C(=C2)c(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: CAS 3681-99-0
CH$LINK: CHEMSPIDER 4445119
CH$LINK: KEGG C10524
CH$LINK: KNAPSACK C00006094
CH$LINK: PUBCHEM CID:5281807
CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N
CH$LINK: COMPTOX DTXSID30958020

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$FOCUSED_ION: PRECURSOR_M/Z 415.10293
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0090300000-5d6a0eab5c14814a4876
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  133.0313 554.2 81
  222.0722 461.7 67
  223.0791 510.7 74
  224.0512 375.8 55
  253.0550 387.9 56
  267.0684 6868 999
  277.0550 1001 146
  295.0638 4471 650
  415.1029 4921 716
//