MassBank Record: NA000029



 Genistein; LC-ESI-ITFT; MS2; CE: 25%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000029
RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 25%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
PUBLICATION: 
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

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$EXACT_MASS: 270.0528 CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.882 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 242.1442 MS$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 2.9.1
PK$SPLASH: splash10-00di-0090000000-6b1fb9bb235d8549112f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 145.0289 C9H5O2+ 1 145.0284 3.68 149.0239 C8H5O3+ 1 149.0233 3.81 153.0188 C7H5O4+ 1 153.0182 3.65 159.0447 C10H7O2+ 1 159.0441 3.74 215.071 C13H11O3+ 1 215.0703 3.24 243.066 C14H11O4+ 1 243.0652 3.37 253.0503 C15H9O4+ 1 253.0495 2.97 271.0608 C15H11O5+ 1 271.0601 2.58 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 145.0289 28511 10 149.0239 47245.6 17 153.0188 169159 61 159.0447 32069.5 11 215.071 115537.7 42 243.066 93910 34 253.0503 49884.6 18 271.0608 2746144.8 999 //