ACCESSION: MSBNK-Athens_Univ-AU241906
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE: Ramp 20-30 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$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 7.691 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$FOCUSED_ION: BASE_PEAK 102.1289
MS$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$SPLASH: splash10-00di-0190000000-d825712d1650f39e952d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0483 C8H7O+ 1 119.0491 -7.21
  131.048 C9H7O+ 1 131.0491 -8.72
  145.0258 C9H5O2+ 1 145.0284 -17.71
  149.0228 C8H5O3+ 1 149.0233 -3.59
  153.0175 C7H5O4+ 1 153.0182 -4.98
  159.043 C10H7O2+ 1 159.0441 -6.74
  169.0632 C12H9O+ 1 169.0648 -9.2
  173.0586 C11H9O2+ 1 173.0597 -6.11
  187.0346 C11H7O3+ 1 187.039 -23.28
  197.0604 C13H9O2+ 1 197.0597 3.3
  201.0552 C12H9O3+ 1 201.0546 3.07
  215.07 C13H11O3+ 1 215.0703 -1.11
  216.0728 C12[13]CH11O3+ 1 216.0742 -6.42
  225.0567 C14H9O3+ 1 225.0546 9.19
  243.0649 C14H11O4+ 1 243.0652 -1.13
  244.0663 C13[13]CH11O4+ 1 244.0691 -11.24
  253.0476 C15H9O4+ 1 253.0495 -7.47
  254.0526 C15H10O4+ 1 254.0574 -18.7
  271.0598 C15H11O5+ 1 271.0601 -1.06
  272.0632 C14[13]CH11O5+ 1 272.064 -3.13
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  119.0483 332 7
  131.048 424 9
  145.0258 536 11
  149.0228 1264 28
  153.0175 3472 77
  159.043 544 12
  169.0632 540 12
  173.0586 492 11
  187.0346 300 6
  197.0604 848 18
  201.0552 368 8
  215.07 4372 97
  216.0728 788 17
  225.0567 356 7
  243.0649 2988 66
  244.0663 748 16
  253.0476 1356 30
  254.0526 400 8
  271.0598 44644 999
  272.0632 5944 133
//