ACCESSION: MSBNK-Athens_Univ-AU241960
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2419

CH$NAME: Genistein
CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.0528234
CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
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: CAS 152-95-4
CH$LINK: CHEBI 28088
CH$LINK: KEGG C06563
CH$LINK: LIPIDMAPS LMPK12050218
CH$LINK: PUBCHEM CID:5280961
CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444448
CH$LINK: COMPTOX DTXSID5022308

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.515 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 269.045
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-001i-0910000000-4f3478056fa1986a3a66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.021 C8H4O2- 1 132.0217 -4.89
  133.0287 C8H5O2- 1 133.0295 -5.75
  134.0357 C8H6O2- 1 134.0373 -11.92
  135.0444 C8H7O2- 1 135.0452 -5.85
  141.0341 C10H5O- 1 141.0346 -3.46
  151.0012 C7H3O4- 1 151.0037 -16.16
  155.0483 C11H7O- 1 155.0502 -12.54
  157.0292 C10H5O2- 1 157.0295 -1.76
  158.0383 C10H6O2- 1 158.0373 6.13
  159.0452 C10H7O2- 1 159.0452 0.3
  169.0663 C12H9O- 1 169.0659 2.72
  171.0445 C11H7O2- 1 171.0452 -3.97
  180.0587 C13H8O- 1 180.0581 3.46
  181.0642 C13H9O- 1 181.0659 -9.39
  182.0353 C12H6O2- 1 182.0373 -10.94
  183.043 C12H7O2- 1 183.0452 -11.57
  195.0422 C13H7O2- 1 195.0452 -15.29
  196.0504 C13H8O2- 1 196.053 -12.91
  201.0531 C12H9O3- 1 201.0557 -13.27
  211.0386 C13H7O3- 1 211.0401 -6.8
  223.0391 C14H7O3- 1 223.0401 -4.16
  224.0489 C14H8O3- 1 224.0479 4.42
  269.0446 C15H9O5- 1 269.0455 -3.65
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  132.021 2428 735
  133.0287 3296 999
  134.0357 1384 419
  135.0444 1852 561
  141.0341 300 90
  151.0012 312 94
  155.0483 404 122
  157.0292 892 270
  158.0383 320 96
  159.0452 1512 458
  169.0663 460 139
  171.0445 436 132
  180.0587 728 220
  181.0642 532 161
  182.0353 396 120
  183.043 864 261
  195.0422 464 140
  196.0504 392 118
  201.0531 328 99
  211.0386 328 99
  223.0391 408 123
  224.0489 472 143
  269.0446 736 223
//