ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//