MassBank Record: SM882702



 Genistein; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //