ACCESSION: MSBNK-BS-BS003060
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.15)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Genistein
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.0528
CH$SMILES: C1(=C(C(=C(C(=C1C2=C(OC3=C(C(=C(C(=C3C2=O)O[H])[H])O[H])[H])[H])[H])[H])O[H])[H])[H]
CH$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: CAS 446-72-0
CH$LINK: COMPTOX DTXSID5022308
CH$LINK: PUBCHEM CID:5280961

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8796-1505.18
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 563.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 269.0489
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0910000000-6a694e60823635f66757
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  105.0362 22 22
  107.0150 101 101
  117.0359 117 117
  119.0519 22 22
  129.0352 34 34
  130.0439 63 63
  131.0524 58 58
  132.0239 393 393
  133.0311 999 999
  134.0376 204 204
  135.0450 377 377
  136.0454 34 34
  136.0501 34 34
  141.0359 26 26
  143.0524 34 34
  151.0052 53 53
  154.0455 44 44
  155.0522 80 80
  157.0386 81 81
  158.0401 38 38
  159.0466 262 262
  160.0507 34 34
  161.0301 23 23
  167.0523 52 52
  169.0697 71 71
  171.0479 53 53
  173.0611 36 36
  180.0610 103 103
  181.0683 60 60
  182.0441 56 56
  183.0474 104 104
  184.0522 23 23
  195.0487 43 43
  196.0542 52 52
  197.0601 53 53
  199.0429 42 42
  201.0575 55 55
  213.0558 27 27
  223.0434 80 80
  224.0507 125 125
  225.0557 53 53
  226.0494 24 24
  227.0384 32 32
  239.0381 49 49
  240.0472 49 49
  241.0536 30 30
  268.0399 28 28
  269.0489 220 220
  270.0526 38 38
//