ACCESSION: MSBNK-Athens_Univ-AU241904
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.684 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$FOCUSED_ION: BASE_PEAK 271.0595
MS$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$SPLASH: splash10-0uxr-0940000000-327b2c7dafb0653c835c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0532 C9H7+ 1 115.0542 -8.5
  119.0485 C8H7O+ 1 119.0491 -5.03
  121.0283 C7H5O2+ 1 121.0284 -1.08
  129.0702 C10H9+ 1 129.0699 2.16
  131.0481 C9H7O+ 1 131.0491 -8.17
  131.0846 C10H11+ 1 131.0855 -6.84
  135.0425 C8H7O2+ 1 135.0441 -11.59
  137.0226 C7H5O3+ 1 137.0233 -5.11
  141.0683 C11H9+ 1 141.0699 -11.42
  145.0275 C9H5O2+ 1 145.0284 -6.1
  145.063 C10H9O+ 1 145.0648 -12.51
  149.0226 C8H5O3+ 1 149.0233 -4.97
  150.0279 C8H6O3+ 1 150.0311 -21.73
  153.0171 C7H5O4+ 1 153.0182 -7.64
  154.0196 C6[13]CH5O4+ 1 154.0221 -16.23
  155.0473 C11H7O+ 1 155.0491 -12.07
  159.0429 C10H7O2+ 1 159.0441 -7.58
  159.078 C11H11O+ 1 159.0804 -15.38
  160.0485 C10H8O2+ 1 160.0519 -20.82
  163.0376 C9H7O3+ 1 163.039 -8.56
  165.0166 C8H5O4+ 1 165.0182 -9.9
  169.0636 C12H9O+ 1 169.0648 -6.8
  173.0596 C11H9O2+ 1 173.0597 -0.37
  178.0235 C9H6O4+ 1 178.0261 -14.36
  183.0415 C12H7O2+ 1 183.0441 -13.82
  184.0486 C12H8O2+ 1 184.0519 -17.83
  187.0742 C12H11O2+ 1 187.0754 -6.03
  197.0584 C13H9O2+ 1 197.0597 -6.49
  200.0431 C12H8O3+ 1 200.0468 -18.43
  213.055 C13H9O3+ 1 213.0546 1.67
  215.0686 C13H11O3+ 1 215.0703 -7.94
  216.0721 C12[13]CH11O3+ 1 216.0742 -9.57
  225.0542 C14H9O3+ 1 225.0546 -2.08
  243.0637 C14H11O4+ 1 243.0652 -6.12
  253.0478 C15H9O4+ 1 253.0495 -7
  254.0521 C14[13]CH9O4+ 1 254.0534 -5.24
  271.0591 C15H11O5+ 1 271.0601 -3.61
  272.0647 C14[13]CH11O5+ 1 272.064 2.66
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  115.0532 348 50
  119.0485 468 68
  121.0283 404 59
  129.0702 308 45
  131.0481 648 94
  131.0846 300 43
  135.0425 704 102
  137.0226 320 46
  141.0683 1664 243
  145.0275 732 107
  145.063 632 92
  149.0226 1004 146
  150.0279 312 45
  153.0171 6832 999
  154.0196 548 80
  155.0473 456 66
  159.0429 908 132
  159.078 460 67
  160.0485 308 45
  163.0376 320 46
  165.0166 536 78
  169.0636 2512 367
  173.0596 584 85
  178.0235 304 44
  183.0415 388 56
  184.0486 392 57
  187.0742 736 107
  197.0584 2196 321
  200.0431 736 107
  213.055 344 50
  215.0686 3580 523
  216.0721 756 110
  225.0542 460 67
  243.0637 2164 316
  253.0478 1288 188
  254.0521 300 43
  271.0591 2492 364
  272.0647 416 60
//