ACCESSION: PR100680
RECORD_TITLE: Daidzin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2011.05.06 (Created 2010.06.21)
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$NAME: Daidzin
CH$NAME: Ddzi
CH$NAME: Daidzein-7-O-glucoside
CH$NAME: 4'-hydroxyisoflavone-7-O-glucoside
CH$NAME: Cannabiscetin
CH$NAME: Daidzoside
CH$NAME: Glucosyl-7-daidzein
CH$NAME: 7,4'-Dihydroxyisoflavone 7-glucoside
CH$COMPOUND_CLASS: Glucosides
CH$FORMULA: C21H20O9
CH$EXACT_MASS: 416.11073
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c4)cc(O3)c(c4)C(=O)C(=C3)c(c2)ccc(O)c2
CH$IUPAC: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 552-66-9
CH$LINK: CHEMSPIDER 97088
CH$LINK: KEGG C10216
CH$LINK: KNAPSACK C00002518
CH$LINK: PUBCHEM CID:107971
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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 CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 415.10293
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  132.0217 187.8 106
  135.0087 97.89 55
  195.0460 290 164
  223.0403 513 291
  224.0491 132.9 75
  251.0357 316.2 179
  252.0435 1763 999
  253.0517 496.1 281
  267.0679 172.2 98
  295.0620 120.4 68
  415.1029 1117 633
