ACCESSION: MSBNK-IPB_Halle-PB000884
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.04.15, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 441
COMMENT: CONFIDENCE confident structure

CH$NAME: Genistein
CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product; Isoflavone
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.05282
CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
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: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N
CH$LINK: KEGG C06563
CH$LINK: PUBCHEM CID:5280961
CH$LINK: COMPTOX DTXSID5022308

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0uxu-0940000000-c018563cc751d4f71058
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  65.038 133.181 12
  67.018 275.712 26
  68.997 478.147 46
  89.038 118.721 10
  91.054 2949.554 293
  95.013 127.202 11
  103.054 138.835 12
  105.034 154.599 14
  107.048 478.147 46
  109.026 210.481 20
  111.006 364.210 35
  115.052 583.279 57
  117.067 360.622 35
  119.047 1993.912 198
  121.026 1287.236 127
  127.050 123.288 11
  128.059 232.442 22
  129.067 274.734 26
  131.048 939.878 92
  133.030 179.713 16
  135.042 407.697 39
  137.022 406.067 39
  141.068 2058.056 204
  144.054 260.274 25
  145.027 1718.852 170
  147.043 573.168 56
  149.021 2936.508 292
  150.028 287.236 27
  151.051 113.394 10
  152.060 225.810 21
  153.015 10000.000 999
  154.020 131.550 12
  155.050 446.619 43
  157.064 188.193 17
  159.046 1590.563 158
  163.041 132.420 12
  165.020 1103.501 109
  168.059 158.621 14
  169.066 2835.399 282
  173.061 550.772 54
  175.077 368.015 35
  178.028 107.067 9
  181.068 156.338 14
  183.044 539.791 52
  185.062 233.312 22
  187.074 1024.244 101
  191.037 215.917 20
  197.061 2774.516 276
  198.067 144.923 13
  200.048 513.590 50
  201.055 430.202 42
  211.041 177.865 16
  213.056 394.216 38
  215.070 5437.052 542
  216.069 171.885 16
  225.053 681.452 67
  226.060 179.496 16
  227.068 161.992 15
  228.039 223.309 21
  229.049 178.408 16
  242.057 316.591 30
  243.065 3558.382 354
  253.049 2167.863 215
  271.057 3716.025 370
//