ACCESSION: MSBNK-Eawag-EQ326503
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3265

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$EXACT_MASS: 270.05282
CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)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 446-72-0
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 271.0599
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-00di-0290000000-a60723328e71945659e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0178 C4H3O+ 1 67.0178 -0.46
  68.997 C3HO2+ 1 68.9971 -1.39
  91.0542 C7H7+ 1 91.0542 -0.07
  111.0077 C5H3O3+ 1 111.0077 0.63
  119.0492 C8H7O+ 1 119.0491 0.58
  121.0284 C7H5O2+ 1 121.0284 0.28
  131.0492 C9H7O+ 1 131.0491 0.52
  133.0283 C8H5O2+ 1 133.0284 -0.42
  133.0647 C9H9O+ 1 133.0648 -0.76
  137.0235 C7H5O3+ 1 137.0233 1.02
  141.0699 C11H9+ 1 141.0699 0.24
  145.0285 C9H5O2+ 1 145.0284 0.51
  145.0649 C10H9O+ 1 145.0648 0.47
  147.0442 C9H7O2+ 1 147.0441 1.18
  147.0804 C10H11O+ 1 147.0804 -0.01
  149.0234 C8H5O3+ 1 149.0233 0.67
  153.0183 C7H5O4+ 1 153.0182 0.29
  159.0441 C10H7O2+ 1 159.0441 0.47
  159.0805 C11H11O+ 1 159.0804 0.18
  165.0183 C8H5O4+ 1 165.0182 0.15
  169.0648 C12H9O+ 1 169.0648 0.11
  173.06 C11H9O2+ 1 173.0597 1.58
  175.0753 C11H11O2+ 1 175.0754 -0.15
  181.0649 C13H9O+ 1 181.0648 0.66
  183.029 C8H7O5+ 1 183.0288 0.98
  183.044 C12H7O2+ 1 183.0441 -0.09
  185.0598 C12H9O2+ 1 185.0597 0.67
  187.039 C11H7O3+ 1 187.039 0.37
  187.0754 C12H11O2+ 1 187.0754 0.13
  197.0598 C13H9O2+ 1 197.0597 0.33
  200.0467 C12H8O3+ 1 200.0468 -0.33
  201.0547 C12H9O3+ 1 201.0546 0.4
  203.0703 C12H11O3+ 1 203.0703 0.14
  213.0547 C13H9O3+ 1 213.0546 0.33
  215.0704 C13H11O3+ 1 215.0703 0.56
  225.0546 C14H9O3+ 1 225.0546 0.04
  226.0627 C14H10O3+ 1 226.0624 0.95
  227.0703 C14H11O3+ 1 227.0703 0.31
  229.0501 C13H9O4+ 1 229.0495 2.38
  242.0565 C14H10O4+ 1 242.0574 -3.76
  243.0654 C14H11O4+ 1 243.0652 0.72
  247.0603 C13H11O5+ 1 247.0601 0.93
  253.0497 C15H9O4+ 1 253.0495 0.45
  271.0601 C15H11O5+ 1 271.0601 0.07
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  67.0178 356722.3 1
  68.997 939768.9 3
  91.0542 2041373.4 8
  111.0077 1177417.4 4
  119.0492 2395430 9
  121.0284 1016807.1 4
  131.0492 861681.4 3
  133.0283 745116.4 2
  133.0647 449030.8 1
  137.0235 341627.1 1
  141.0699 498450.8 1
  145.0285 6823832.5 26
  145.0649 395918.1 1
  147.0442 576324.2 2
  147.0804 550447.5 2
  149.0234 12081193 47
  153.0183 30845234 121
  159.0441 4613709 18
  159.0805 422412.7 1
  165.0183 2579867.8 10
  169.0648 2333244.8 9
  173.06 883233.8 3
  175.0753 405222.7 1
  181.0649 344036.2 1
  183.029 508238.6 2
  183.044 381456.4 1
  185.0598 301824.6 1
  187.039 1473090.9 5
  187.0754 1950635.8 7
  197.0598 3344643 13
  200.0467 297476.8 1
  201.0547 751747.5 2
  203.0703 321787.6 1
  213.0547 261209.6 1
  215.0704 31789608 125
  225.0546 2111477.5 8
  226.0627 331370.5 1
  227.0703 1036507.4 4
  229.0501 473082.3 1
  242.0565 367236.2 1
  243.0654 25178180 99
  247.0603 324472.2 1
  253.0497 10848622 42
  271.0601 253649696 999
//