ACCESSION: MSBNK-BS-BS003063
RECORD_TITLE: Genistin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.07.02)
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0085
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-3000
AC$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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00lr-0060900000-521eca780e4dd8d5bbe8
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  269.0452 851 851
  270.0484 137 137
  271.0506 20 20
  310.9307 2 2
  311.0551 18 18
  431.0984 999 999
  432.1014 239 239
  433.1029 47 47
  434.1057 6 6
  467.0741 26 26
  468.0767 7 7
  469.0739 9 9
  477.1036 55 55
  478.1074 12 12
  499.0847 43 43
  500.0889 9 9
  521.0669 36 36
  521.1292 9 9
  522.0716 9 9
  522.1223 1 1
  522.1362 2 2
  561.0555 8 8
  562.0538 1 1
  567.0715 14 14
  568.0753 1 1
  574.0353 4 4
  576.0195 23 23
  577.0222 8 8
  583.0372 5 5
  589.0556 6 6
  590.0555 1 1
  626.0038 6 6
  701.1516 11 11
  702.1522 4 4
  863.2048 29 29
  864.2051 12 12
  865.2104 2 2
//