ACCESSION: MSBNK-Athens_Univ-AU113603
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 363.0221
MS$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$SPLASH: splash10-004i-0091000000-5f535054f0f4f1d40167
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  191.0183 C10H7O2S+ 7 191.0161 11.17
  194.0109 C3H12ClO5P+ 10 194.0105 1.65
  211.0152 C9H8O4P+ 7 211.0155 -1.44
  213.0129 C10H8[37]ClO3+ 1 213.0132 -1.61
  224.9778 C10H6ClO2S+ 10 224.9772 3.06
  225.9839 C9H7O3PS+ 8 225.9848 -4.18
  226.9929 C10H8ClO2S+ 9 226.9928 0.59
  227.9961 C8[13]CH8O3PS+ 1 227.9965 -2.05
  228.9897 C9H6ClO5+ 8 228.9898 -0.42
  229.9923 C6H10[37]ClO5P+ 1 229.9925 -0.8
  270.9377 C10H5ClO3PS+ 4 270.938 -1.06
  288.9484 C10H7ClO4PS+ 2 288.9486 -0.54
  289.9501 C12[13]CH3ClO4P+ 1 289.9491 3.46
  290.9459 C10H7[37]ClO4PS+ 1 290.9462 -1.08
  290.9833 C14H9ClOPS+ 3 290.9795 12.99
  306.9594 C10H9ClO5PS+ 2 306.9591 1
  307.9635 C9[13]CH9ClO5PS+ 1 307.963 1.62
  308.9597 C10H9[37]ClO5PS+ 1 308.9567 9.46
  334.99 C12H13ClO5PS+ 1 334.9904 -1.32
  335.9976 C12H14ClO5PS+ 1 335.9983 -1.93
  336.9895 C14H9ClNO5P+ 8 336.9901 -1.9
  363.0223 C14H17ClO5PS+ 1 363.0217 1.58
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  191.0183 308 5
  194.0109 576 10
  211.0152 7704 138
  213.0129 1756 31
  224.9778 488 8
  225.9839 680 12
  226.9929 55684 999
  227.9961 3936 70
  228.9897 12156 218
  229.9923 616 11
  270.9377 364 6
  288.9484 8384 150
  289.9501 932 16
  290.9459 2224 39
  290.9833 1356 24
  306.9594 9496 170
  307.9635 964 17
  308.9597 1900 34
  334.99 2868 51
  335.9976 364 6
  336.9895 688 12
  363.0223 648 11
//