MassBank Record: AU113604



 Coumaphos; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU113604
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 363.0219 MS$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$SPLASH: splash10-004i-0090000000-c875939d86ddad0a8e08 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0552 ClH16O2S+ 5 115.0554 -1.4 131.0484 C9H7O+ 5 131.0491 -5.39 132.0562 C9H8O+ 5 132.057 -6.05 147.0267 C9H7S+ 6 147.0263 2.79 150.0233 C9H7Cl+ 6 150.0231 1.5 163.0201 C9H7OS+ 6 163.0212 -6.69 164.0285 C9H8OS+ 6 164.029 -3.02 165.0101 C9H6ClO+ 5 165.0102 -0.5 166.0186 C9H7ClO+ 5 166.018 3.38 191.0189 C10H7O2S+ 7 191.0161 14.7 192.0217 C4H13ClO4S+ 7 192.0218 -0.21 194.0134 ClH16O5PS+ 9 194.0139 -2.46 196.0089 C3H14ClO3PS+ 9 196.0084 2.48 196.9828 C9H6ClOS+ 8 196.9822 2.82 208.9994 C9H6O4P+ 7 208.9998 -2.1 210.0069 C9H7O4P+ 7 210.0076 -3.51 211.0155 C9H8O4P+ 7 211.0155 0.13 212.0188 C8[13]CH8O4P+ 1 212.0194 -2.72 213.0128 C10H8[37]ClO3+ 1 213.0132 -1.91 224.9766 C9H6O3PS+ 9 224.977 -1.9 225.9857 C10H7ClO2S+ 10 225.985 3.12 226.9926 C9H8O3PS+ 9 226.9926 -0.19 227.9952 C6H10ClO5P+ 9 227.9949 1.41 228.9897 C9H6ClO5+ 8 228.9898 -0.45 229.9942 C9[13]CH8[37]ClO2S+ 1 229.9938 1.78 256.9774 C10H7ClO4P+ 4 256.9765 3.33 270.9396 C10H5ClO3PS+ 4 270.938 5.98 272.9362 C13H3ClOPS+ 3 272.9325 13.31 272.9714 C10H7ClO5P+ 6 272.9714 0.02 288.9493 C10H7ClO4PS+ 2 288.9486 2.41 289.9549 C10H8ClO4PS+ 4 289.9564 -5.32 290.9451 C10H7[37]ClO4PS+ 1 290.9462 -3.56 290.9838 C13H8O4PS+ 3 290.9875 -12.78 292.9826 C10H11ClO4PS+ 2 292.9799 9.41 306.9618 C10H9ClO5PS+ 2 306.9591 8.74 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 115.0552 448 9 131.0484 664 14 132.0562 588 12 147.0267 904 19 150.0233 600 12 163.0201 628 13 164.0285 816 17 165.0101 408 8 166.0186 316 6 191.0189 436 9 192.0217 328 7 194.0134 1680 36 196.0089 328 7 196.9828 336 7 208.9994 456 9 210.0069 904 19 211.0155 10328 221 212.0188 1064 22 213.0128 2060 44 224.9766 1340 28 225.9857 3276 70 226.9926 46500 999 227.9952 3280 70 228.9897 10388 223 229.9942 528 11 256.9774 324 6 270.9396 688 14 272.9362 360 7 272.9714 432 9 288.9493 5712 122 289.9549 816 17 290.9451 1576 33 290.9838 820 17 292.9826 356 7 306.9618 808 17 //

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