ACCESSION: MSBNK-CASMI_2016-SM882702
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8827

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: 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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.918 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 242.1429
MS$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 2.3.1

PK$SPLASH: splash10-00di-0190000000-49c573bd6b3218e32ec0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0179 C4H3O+ 1 67.0178 0.97
  68.9972 C3HO2+ 1 68.9971 0.76
  91.0542 C7H7+ 1 91.0542 -0.17
  95.0128 C5H3O2+ 1 95.0128 0.2
  107.0492 C7H7O+ 1 107.0491 0.56
  111.0077 C5H3O3+ 1 111.0077 0.23
  119.0492 C8H7O+ 1 119.0491 0.16
  121.0285 C7H5O2+ 1 121.0284 0.55
  131.0491 C9H7O+ 1 131.0491 -0.27
  131.0855 C10H11+ 1 131.0855 -0.45
  133.0285 C8H5O2+ 1 133.0284 0.34
  135.0441 C8H7O2+ 1 135.0441 0.31
  137.0233 C7H5O3+ 1 137.0233 0.09
  141.0698 C11H9+ 1 141.0699 -0.27
  145.0284 C9H5O2+ 1 145.0284 -0.04
  145.065 C10H9O+ 1 145.0648 1.16
  147.0441 C9H7O2+ 1 147.0441 0.47
  147.0805 C10H11O+ 1 147.0804 0.2
  149.0233 C8H5O3+ 1 149.0233 -0.01
  150.031 C8H6O3+ 1 150.0311 -0.69
  153.0182 C7H5O4+ 1 153.0182 -0.13
  159.0441 C10H7O2+ 1 159.0441 0.08
  159.0805 C11H11O+ 1 159.0804 0.31
  165.0183 C8H5O4+ 1 165.0182 0.59
  169.0648 C12H9O+ 1 169.0648 -0.22
  173.0598 C11H9O2+ 1 173.0597 0.54
  175.0755 C11H11O2+ 1 175.0754 0.75
  183.0289 C8H7O5+ 1 183.0288 0.43
  183.0439 C12H7O2+ 1 183.0441 -0.89
  187.0386 C11H7O3+ 1 187.039 -1.89
  187.0754 C12H11O2+ 1 187.0754 0.27
  197.0597 C13H9O2+ 1 197.0597 0.13
  200.0471 C12H8O3+ 1 200.0468 1.31
  201.0546 C12H9O3+ 1 201.0546 -0.12
  213.0547 C13H9O3+ 1 213.0546 0.29
  215.0702 C13H11O3+ 1 215.0703 -0.23
  225.0546 C14H9O3+ 1 225.0546 -0.06
  227.0705 C14H11O3+ 1 227.0703 1.13
  243.0653 C14H11O4+ 1 243.0652 0.39
  253.0495 C15H9O4+ 1 253.0495 -0.07
  271.0601 C15H11O5+ 1 271.0601 -0.18
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  67.0179 194099.3 1
  68.9972 709705.3 4
  91.0542 2271452 15
  95.0128 148849.6 1
  107.0492 172963.5 1
  111.0077 409819.4 2
  119.0492 1144220.6 7
  121.0285 487032.3 3
  131.0491 465139.8 3
  131.0855 161931.2 1
  133.0285 189820.2 1
  135.0441 197865.8 1
  137.0233 191436.1 1
  141.0698 635256.2 4
  145.0284 2190079.5 15
  145.065 331383.4 2
  147.0441 223557.3 1
  147.0805 248948.7 1
  149.0233 3512433 24
  150.031 162173 1
  153.0182 9612840 66
  159.0441 1320817.8 9
  159.0805 276952.8 1
  165.0183 950891.6 6
  169.0648 1528115.6 10
  173.0598 303535.6 2
  175.0755 222252.3 1
  183.0289 153379.4 1
  183.0439 230588.1 1
  187.0386 385640.6 2
  187.0754 799418.5 5
  197.0597 1693969.1 11
  200.0471 224234.4 1
  201.0546 299204 2
  213.0547 174406.9 1
  215.0702 8033767.5 55
  225.0546 624065.4 4
  227.0705 252171.1 1
  243.0653 5844518 40
  253.0495 2589259.2 17
  271.0601 144443568 999
//