ACCESSION: MSBNK-Athens_Univ-AU241903
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.710 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 271.0586
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0390000000-94df1743e41522f0c779
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.026 C7H5O2+ 1 121.0284 -19.55
  131.0491 C9H7O+ 1 131.0491 -0.48
  135.0424 C8H7O2+ 1 135.0441 -12.49
  137.0213 C7H5O3+ 1 137.0233 -14.69
  141.0673 C11H9+ 1 141.0699 -18.55
  145.0278 C9H5O2+ 1 145.0284 -3.98
  149.0216 C8H5O3+ 1 149.0233 -11.24
  153.0166 C7H5O4+ 1 153.0182 -10.4
  154.0211 C6[13]CH5O4+ 1 154.0221 -6.51
  159.0433 C10H7O2+ 1 159.0441 -4.68
  159.0778 C11H11O+ 1 159.0804 -16.58
  165.0158 C8H5O4+ 1 165.0182 -14.89
  169.0633 C12H9O+ 1 169.0648 -8.91
  183.0268 C8H7O5+ 2 183.0288 -10.74
  183.0446 C12H7O2+ 1 183.0441 2.85
  187.0345 C11H7O3+ 1 187.039 -24.06
  187.0732 C12H11O2+ 1 187.0754 -11.38
  197.0596 C13H9O2+ 1 197.0597 -0.71
  201.0513 C12H9O3+ 1 201.0546 -16.48
  215.0684 C13H11O3+ 1 215.0703 -8.68
  216.0705 C12[13]CH11O3+ 1 216.0742 -17.07
  225.0539 C14H9O3+ 1 225.0546 -3.33
  243.0642 C14H11O4+ 1 243.0652 -4.23
  244.0661 C13[13]CH11O4+ 1 244.0691 -12.06
  253.0491 C15H9O4+ 1 253.0495 -1.73
  254.0508 C14[13]CH9O4+ 1 254.0534 -10.38
  271.0589 C15H11O5+ 1 271.0601 -4.46
  272.0641 C14[13]CH11O5+ 1 272.064 0.4
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  121.026 300 17
  131.0491 332 19
  135.0424 320 19
  137.0213 356 21
  141.0673 700 41
  145.0278 1100 65
  149.0216 1836 109
  153.0166 4208 249
  154.0211 360 21
  159.0433 724 43
  159.0778 344 20
  165.0158 496 29
  169.0633 836 49
  183.0268 392 23
  183.0446 312 18
  187.0345 360 21
  187.0732 508 30
  197.0596 1304 77
  201.0513 348 20
  215.0684 6084 361
  216.0705 1052 62
  225.0539 404 23
  243.0642 4176 248
  244.0661 996 59
  253.0491 2120 125
  254.0508 420 24
  271.0589 16820 999
  272.0641 3512 208
//