ACCESSION: MSBNK-BS-BS003064
RECORD_TITLE: Genistin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.05)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Genistin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.1056
CH$SMILES: C1(=C(C(=C(C(=C1C2=C(OC3=C(C(=C(C(=C3C2=O)O[H])[H])O[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])[H])[H])[H])[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 529-59-9
CH$LINK: COMPTOX DTXSID3022324
CH$LINK: INCHIKEY ZCOLJUOHXJRHDI-CMWLGVBASA-N
CH$LINK: PUBCHEM CID:5281377

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 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8464-1505.07
AC$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 324 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 431.099
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0090000000-9c26b3ed8e9238de44dc
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  132.0223 9 9
  135.0099 8 8
  197.0602 5 5
  211.0369 10 10
  212.0455 6 6
  223.0371 17 17
  224.0456 35 35
  225.0543 13 13
  226.0251 11 11
  227.0325 10 10
  237.0585 6 6
  239.0352 104 104
  240.0420 61 61
  241.0459 8 8
  253.0499 6 6
  267.0287 105 105
  268.0379 999 999
  269.0450 652 652
  270.0473 98 98
  431.0990 8 8
  604.9402 6 6
  801.7718 6 6
  862.7036 6 6
  951.2937 6 6
  972.6436 7 7
  1011.6589 6 6
  1025.2059 7 7
  1126.3998 7 7
  1167.9207 6 6
  1198.8638 7 7
  1216.6584 7 7
  1239.0414 7 7
  1429.6772 7 7
  1444.6221 7 7
//