ACCESSION: MSBNK-Athens_Univ-AU241905
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.684 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$FOCUSED_ION: BASE_PEAK 271.0593
MS$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$SPLASH: splash10-0uxv-0900000000-d943f59c570dcb837208
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0535 C9H7+ 1 115.0542 -6.67
  121.0276 C7H5O2+ 1 121.0284 -6.96
  127.0533 C10H7+ 1 127.0542 -7.07
  128.0618 C10H8+ 1 128.0621 -1.83
  131.049 C9H7O+ 1 131.0491 -1.21
  139.0525 C11H7+ 1 139.0542 -12.1
  141.0688 C11H9+ 1 141.0699 -7.37
  144.0552 C10H8O+ 1 144.057 -12.13
  145.0641 C10H9O+ 1 145.0648 -4.82
  153.0171 C7H5O4+ 1 153.0182 -7.69
  154.0191 C6[13]CH5O4+ 1 154.0221 -19.53
  155.0485 C11H7O+ 1 155.0491 -4.43
  168.057 C12H8O+ 1 168.057 0.13
  169.0633 C12H9O+ 1 169.0648 -8.74
  183.0451 C12H7O2+ 1 183.0441 5.89
  185.0593 C12H9O2+ 1 185.0597 -2.06
  197.0586 C13H9O2+ 1 197.0597 -5.46
  200.0455 C12H8O3+ 1 200.0468 -6.3
  215.0685 C13H11O3+ 1 215.0703 -8.03
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  115.0535 1112 322
  121.0276 336 97
  127.0533 352 102
  128.0618 440 127
  131.049 576 167
  139.0525 504 146
  141.0688 1696 491
  144.0552 512 148
  145.0641 676 196
  153.0171 3444 999
  154.0191 484 140
  155.0485 580 168
  168.057 444 128
  169.0633 1012 293
  183.0451 332 96
  185.0593 372 107
  197.0586 1288 373
  200.0455 392 113
  215.0685 428 124
//