ACCESSION: MSBNK-RIKEN-PR040019
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2016.01.19 (Created 2007.11.09, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 4',5,7-trihydroxyisoflavone
CH$NAME: Genistein
CH$NAME: Gens
CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$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$LINK: KAPPAVIEW KPC01275
CH$LINK: KEGG C06563
CH$LINK: KNAPSACK C00002526
CH$LINK: PUBCHEM CID:5280961
CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022308

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 269.04
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-001i-0910000000-e781065a7305ca109957
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  63.0702 377 123
  65.0276 253 82
  77.0768 75 24
  83.0211 114 37
  89.0595 194 63
  91.0549 540 176
  91.9634 94 30
  105.0659 262 85
  105.9782 69 22
  107.0497 711 232
  107.8089 83 27
  114.9693 62 20
  117.0889 224 73
  119.0844 71 23
  123.0513 119 38
  128.9860 77 25
  130.0214 139 45
  131.0755 256 83
  132.0664 891 290
  133.0557 3061 999
  133.9624 696 227
  135.0580 1268 413
  135.9138 205 66
  136.8202 86 28
  141.0467 131 42
  143.0737 154 50
  145.0572 81 26
  151.0260 214 69
  152.0056 80 26
  154.0720 127 41
  155.0772 372 121
  156.0519 230 75
  157.0531 501 163
  158.0000 244 79
  159.0722 1056 344
  159.8858 142 46
  161.0839 95 31
  167.0948 156 50
  168.0993 119 38
  169.1026 248 80
  170.0317 76 24
  171.0786 188 61
  171.9733 69 22
  173.0701 136 44
  178.9771 70 22
  180.0948 594 193
  181.0542 411 134
  182.0383 294 95
  183.0535 487 158
  183.9426 105 34
  184.9512 88 28
  195.0648 218 71
  196.0605 307 100
  197.0564 169 55
  198.0570 114 37
  199.0384 149 48
  201.0718 252 82
  211.0919 86 28
  213.0498 160 52
  223.0404 286 93
  224.0430 423 138
  225.0337 183 59
  225.9780 69 22
  227.0727 89 29
  239.0484 155 50
  240.0233 123 40
  241.0411 94 30
  269.0671 796 259
  269.9571 116 37
//