ACCESSION: MSBNK-Athens_Univ-AU241958
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 7.479 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 269.0449
MS$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$SPLASH: splash10-014i-0090000000-89fb5a6bfe4ca45fd598
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0314 C8H5O2- 1 133.0295 14.56
  135.0452 C8H7O2- 1 135.0452 0.49
  157.0303 C10H5O2- 1 157.0295 5.08
  159.0452 C10H7O2- 1 159.0452 0.08
  169.0641 C12H9O- 1 169.0659 -10.29
  180.0559 C13H8O- 1 180.0581 -12.05
  181.0648 C13H9O- 1 181.0659 -6.09
  183.0455 C12H7O2- 1 183.0452 2.07
  197.0609 C13H9O2- 1 197.0608 0.46
  199.0397 C12H7O3- 1 199.0401 -1.88
  201.0555 C12H9O3- 1 201.0557 -1.28
  224.0465 C14H8O3- 1 224.0479 -6.18
  225.052 C14H9O3- 1 225.0557 -16.6
  227.0338 C13H7O4- 1 227.035 -5.24
  241.0508 C14H9O4- 1 241.0506 0.78
  269.0449 C15H9O5- 1 269.0455 -2.24
  270.0484 C14[13]CH9O5- 1 270.0484 0.2
  271.0506 C13[13]C2H9O5- 1 271.0517 -4.15
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  133.0314 1040 15
  135.0452 408 5
  157.0303 424 6
  159.0452 1024 14
  169.0641 504 7
  180.0559 584 8
  181.0648 1116 16
  183.0455 1012 14
  197.0609 820 11
  199.0397 364 5
  201.0555 1468 21
  224.0465 872 12
  225.052 1448 21
  227.0338 380 5
  241.0508 648 9
  269.0449 68624 999
  270.0484 10760 156
  271.0506 1040 15
//