ACCESSION: MSBNK-IPB_Halle-PB000885
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-4900000000-5490c0b819842ba4a872
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  53.040 119.678 10
  55.018 371.807 36
  63.023 114.040 10
  65.038 3284.768 327
  67.017 1175.970 116
  68.996 2268.685 225
  77.038 307.852 29
  79.055 148.344 13
  81.035 320.908 31
  83.014 135.156 12
  89.039 461.873 45
  91.055 10000.000 999
  92.059 168.780 15
  93.034 138.184 12
  95.014 247.871 23
  97.030 336.235 32
  103.056 629.707 61
  105.037 288.363 27
  106.042 108.477 9
  107.049 1350.237 134
  108.022 161.154 15
  109.029 172.621 16
  111.009 230.274 22
  115.054 5422.895 541
  116.060 465.468 45
  117.069 547.209 53
  118.041 264.901 25
  119.050 1555.724 154
  121.028 1926.206 191
  125.024 118.884 10
  127.053 693.661 68
  128.061 801.892 79
  129.068 370.104 36
  131.049 1200.757 119
  135.044 515.989 50
  137.024 237.465 22
  139.055 398.297 38
  140.063 185.676 17
  141.071 3829.707 381
  142.075 134.475 12
  144.057 724.125 71
  145.062 844.844 83
  147.044 426.490 41
  149.024 625.544 61
  150.036 447.493 43
  151.055 439.546 42
  152.062 709.366 69
  153.019 6244.087 623
  154.025 118.770 10
  155.054 1283.255 127
  157.067 240.303 23
  159.052 424.409 41
  163.045 344.182 33
  165.023 153.586 14
  168.062 915.232 90
  169.070 1828.382 181
  170.075 111.485 10
  171.050 245.222 23
  172.057 152.261 14
  173.065 173.756 16
  179.060 279.659 26
  181.072 118.448 10
  183.051 216.083 20
  185.068 171.372 16
  187.067 264.333 25
  191.042 100.473 9
  197.066 1327.152 131
  200.053 403.406 39
  201.060 93.037 8
  213.062 377.294 36
  215.077 313.340 30
  253.058 155.724 14
//