MassBank Record: AU113601

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Coumaphos; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU113601
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1136

CH$NAME: Coumaphos CH$NAME: 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H16ClO5PS CH$EXACT_MASS: 362.0144589 CH$SMILES: CCOP(=S)(OCC)Oc1ccc2c(c(c(=O)oc2c1)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: CHEBI 3903 CH$LINK: KEGG C11025 CH$LINK: PUBCHEM CID:2871 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2768 CH$LINK: COMPTOX DTXSID2020347
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 11.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 363.021 MS$FOCUSED_ION: PRECURSOR_M/Z 363.0217 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-03di-0009000000-1eb96120bb8c3511912e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 226.9894 C13H4ClO2+ 9 226.9894 -0.02 306.9586 C10H9ClO5PS+ 2 306.9591 -1.89 334.9909 C12H13ClO5PS+ 1 334.9904 1.53 336.9912 C14H9ClNO5P+ 9 336.9901 3.01 363.0212 C14H17ClO5PS+ 1 363.0217 -1.54 364.0254 C13[13]CH17ClO5PS+ 1 364.0256 -0.59 365.0192 C14H17[37]ClO5PS+ 1 365.0193 -0.4 366.027 C13[13]CH17[37]ClO5PS+ 1 366.0227 11.86 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 226.9894 300 7 306.9586 668 17 334.9909 1464 38 336.9912 464 12 363.0212 38216 999 364.0254 3552 92 365.0192 7996 209 366.027 628 16 //