ACCESSION: MSBNK-BS-BS003062
RECORD_TITLE: Genistin; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
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$FOCUSED_ION: PRECURSOR_M/Z 431.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0090000000-8af657f8354899864b05
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  132.0202 64 64
  133.0272 29 29
  135.0078 17 17
  155.0522 13 13
  159.0444 13 13
  181.0639 16 16
  183.0461 13 13
  195.0393 18 18
  196.0527 32 32
  201.0533 18 18
  211.0393 80 80
  212.0479 20 20
  213.0499 17 17
  223.0399 65 65
  224.0477 82 82
  225.0553 68 68
  226.0289 54 54
  227.0311 19 19
  239.0358 379 379
  240.0414 209 209
  241.0462 52 52
  267.0286 374 374
  268.0376 999 999
  269.0433 740 740
  270.0476 100 100
  281.0450 12 12
  679.5333 13 13
  1076.3809 13 13
  1234.1117 14 14
//