ACCESSION: MSBNK-Eawag-EQ01134004
RECORD_TITLE: Coumaphos; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11340

CH$NAME: Coumaphos
CH$NAME: 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆ClO₅PS
CH$EXACT_MASS: 362.0145
CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)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

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-391
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.877 min

MS$FOCUSED_ION: BASE_PEAK 363.0214
MS$FOCUSED_ION: PRECURSOR_M/Z 363.0217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-004i-0290000000-bd2308bddad37f536870
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9508 H2O2PS+ 2 96.9508 0.27
  103.0541 C8H7+ 1 103.0542 -1.43
  109.0047 C3H6ClO2+ 2 109.0051 -3.54
  114.9614 H4O3PS+ 2 114.9613 0.54
  115.0541 C9H7+ 1 115.0542 -1.21
  131.0491 C9H7O+ 1 131.0491 -0.11
  132.057 C9H8O+ 1 132.057 0.13
  135.0262 C8H7S+ 1 135.0263 -0.36
  147.0263 C9H7S+ 1 147.0263 0.27
  148.0343 C9H8S+ 1 148.0341 0.9
  149.0151 C9H6Cl+ 2 149.0153 -0.89
  150.0231 C9H7Cl+ 2 150.0231 0.25
  163.021 C9H7OS+ 1 163.0212 -1.18
  164.0293 C9H8OS+ 1 164.029 1.35
  165.0099 C8H6O2P+ 2 165.01 -0.78
  166.0183 C9H7ClO+ 2 166.018 1.57
  191.0154 C10H7O2S+ 1 191.0161 -3.94
  194.0131 C10H7ClO2+ 3 194.0129 1.06
  209.0005 C10H6ClO3+ 2 209 2.42
  210.008 C10H7ClO3+ 2 210.0078 0.96
  211.0157 C10H8ClO3+ 2 211.0156 0.18
  225.985 C10H7ClO2S+ 2 225.985 0.16
  226.9928 C10H8ClO2S+ 2 226.9928 0.03
  256.9763 C10H7ClO4P+ 1 256.9765 -0.66
  270.9381 C10H5ClO3PS+ 1 270.938 0.35
  272.9705 C10H7ClO5P+ 1 272.9714 -3.52
  288.9486 C10H7ClO4PS+ 1 288.9486 -0.06
  306.9599 C10H9ClO5PS+ 1 306.9591 2.46
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  96.9508 4012018 67
  103.0541 373550.4 6
  109.0047 536122 9
  114.9614 1797729.9 30
  115.0541 1819892.2 30
  131.0491 1382926.2 23
  132.057 1119131.2 18
  135.0262 552036.1 9
  147.0263 2548178.2 42
  148.0343 660791.6 11
  149.0151 174308.5 2
  150.0231 2343351.2 39
  163.021 1304634.1 21
  164.0293 1469207.2 24
  165.0099 384273.7 6
  166.0183 785040.9 13
  191.0154 1004239.6 16
  194.0131 3089770.5 51
  209.0005 350529.7 5
  210.008 514016 8
  211.0157 14246798 239
  225.985 8219353.5 138
  226.9928 59383688 999
  256.9763 696123.4 11
  270.9381 310094.2 5
  272.9705 1233980.5 20
  288.9486 9103393 153
  306.9599 586371.2 9
//