MassBank Record: EQ326503



 Genistein; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ326503
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)