ACCESSION: MSBNK-RIKEN-PR040202
RECORD_TITLE: Daidzin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2008.03.03, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Daidzin
CH$NAME: Daidzein-7-O-glucoside
CH$NAME: Daidzoside
CH$NAME: 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$NAME: 4',7-hydroxyisoflavone-7-glucoside
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₀O₉
CH$EXACT_MASS: 416.11073
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$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: CHEBI 4307
CH$LINK: CHEMSPIDER 97088
CH$LINK: INCHIKEY KYQZWONCHDNPDP-QNDFHXLGSA-N
CH$LINK: KEGG C10216
CH$LINK: KNAPSACK C00002518
CH$LINK: NIKKAJI J22.589D
CH$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 415.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0uxr-0190300000-7c009a9b8fd016988c20
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  91.0183 245.8 30
  132.0211 646.2 80
  135.0079 346.6 43
  167.0504 193.7 24
  195.0447 1453 180
  196.0510 165.1 20
  208.0524 324.9 40
  223.0391 2248 279
  224.0466 605.6 75
  251.0347 1359 169
  252.0420 8025 999
  253.0497 2696 335
  415.1029 6041 752
  416.1048 411.5 51
//