ACCESSION: MSBNK-Univ_Toyama-TY000136
RECORD_TITLE: Genistein; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.09.13, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Genistein
CH$NAME: 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: 4',5,7-Trihydroxy-isoflavone
CH$NAME: 4',5,7-Trihydroxyisoflavone
CH$NAME: 5,7,4'-Trihydroxyisoflavone
CH$NAME: Baichanin A
CH$NAME: Bonistein
CH$NAME: GeniVida
CH$NAME: Genisteol
CH$NAME: Genisterin
CH$NAME: Prunetol
CH$NAME: Sophoricol
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.05282
CH$SMILES: Oc(c3)ccc(c3)C(=C1)C(=O)c(c(O)2)c(cc(O)c2)O1
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
CH$LINK: CAS 446-72-0
CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022308
CH$LINK: PUBCHEM CID:5280961

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.343333 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 271.051000

PK$SPLASH: splash10-00di-0090000000-14ae481944ad1a1f7ca0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  215.068100 166200.000000 5
  243.066800 294697.000000 9
  271.051000 32618730.000000 999
  271.209200 492816.000000 15
  271.383300 703914.000000 22
  271.557500 354300.000000 11
  272.064500 4847386.000000 148
  273.064000 755653.000000 23
  539.087400 132059.000000 4
  645.044400 177637.000000 5
  846.633900 108686.000000 3
//