ACCESSION: MSBNK-BS-BS003065
RECORD_TITLE: Genistin; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: PRECURSOR_M/Z 431.0989
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00lr-0060900000-cdf08327e0814ca51a1d
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  268.0303 7 7
  269.0451 745 745
  270.0486 101 101
  271.0523 8 8
  283.0616 7 7
  311.0573 30 30
  312.0538 8 8
  335.0507 7 7
  431.0989 999 999
  432.1011 208 208
  433.1082 15 15
  853.7549 7 7
  856.8725 8 8
  871.9424 7 7
  885.0897 6 6
  938.7294 6 6
  1037.8165 7 7
  1043.0299 7 7
  1082.3126 7 7
  1082.3390 8 8
  1152.9266 7 7
  1153.6360 10 10
  1177.1816 7 7
  1182.8176 7 7
  1187.9186 8 8
  1191.5454 8 8
  1211.3328 7 7
  1218.4829 10 10
  1252.6976 7 7
  1301.3640 7 7
  1310.6908 7 7
  1319.8848 8 8
  1398.6383 7 7
  1448.7126 7 7
  1460.0974 7 7
  1463.3475 8 8
  1489.0165 8 8
//