ACCESSION: PR100257
RECORD_TITLE: Daidzin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2011.05.06 (Created 2009.09.10)
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 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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 417.11853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  137.0247 487.2 80
  181.0670 355.8 58
  199.0772 670.7 110
  255.0656 6092 999
  417.1185 369.6 61
