MassBank Record: AU113602

Home Search Record Index Data Privacy Imprint


Coumaphos; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU113602
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$FOCUSED_ION: BASE_PEAK 363.0124 MS$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$SPLASH: splash10-0bw9-0039000000-13c6f9257fbc11ac5878 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 211.0084 C10H9ClOP+ 6 211.0074 4.86 226.9867 C6H9ClO5P+ 9 226.9871 -1.61 227.9892 C9[13]CH9ClPS+ 1 227.9885 3.08 228.9826 C10H9[37]ClPS+ 1 228.9822 1.76 288.9415 C13H3ClO4P+ 4 288.9452 -12.76 290.9374 C13H5ClO2PS+ 2 290.9431 -19.52 306.9508 C13H4ClO5S+ 3 306.9462 14.78 307.9535 C12[13]CH4ClO5S+ 1 307.9502 10.98 308.9487 C13H5[37]ClO5P+ 1 308.9534 -15.08 334.992 C12H13ClO5PS+ 1 334.9904 4.78 335.9952 C11[13]CH13ClO5PS+ 1 335.9943 2.68 336.9899 C12H13[37]ClO5PS+ 1 336.988 5.64 363.0226 C14H17ClO5PS+ 1 363.0217 2.48 364.0257 C13[13]CH17ClO5PS+ 1 364.0256 0.27 365.0188 C14H17[37]ClO5PS+ 1 365.0193 -1.37 366.0129 C13H16ClO6PS+ 3 366.0088 11.18 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 211.0084 1380 76 226.9867 11592 642 227.9892 812 45 228.9826 3060 169 288.9415 2420 134 290.9374 680 37 306.9508 16796 931 307.9535 1180 65 308.9487 3656 202 334.992 10696 593 335.9952 944 52 336.9899 2428 134 363.0226 18012 999 364.0257 1532 84 365.0188 3868 214 366.0129 392 21 //