ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//