ACCESSION: MSBNK-Eawag-EQ01134003
RECORD_TITLE: Coumaphos; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-004i-0091000000-7e10442781ca0c7bc113
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9506 H2O2PS+ 2 96.9508 -1.62
  114.9612 H4O3PS+ 2 114.9613 -0.72
  191.0162 C10H7O2S+ 1 191.0161 0.22
  194.0139 C10H7ClO2+ 2 194.0129 4.91
  211.0156 C10H8ClO3+ 2 211.0156 -0.18
  224.9768 C9H6O3PS+ 2 224.977 -0.97
  226.9928 C10H8ClO2S+ 2 226.9928 -0.23
  272.9706 C10H7ClO5P+ 1 272.9714 -3.08
  288.9485 C10H7ClO4PS+ 1 288.9486 -0.27
  306.9591 C10H9ClO5PS+ 1 306.9591 -0.23
  320.9752 C11H11ClO5PS+ 1 320.9748 1.16
  334.9896 C12H13ClO5PS+ 1 334.9904 -2.39
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  96.9506 1253701.4 17
  114.9612 564258.7 8
  191.0162 410445.6 5
  194.0139 355517.2 5
  211.0156 11248158 159
  224.9768 967080.8 13
  226.9928 70442936 999
  272.9706 1055051.6 14
  288.9485 15815691 224
  306.9591 8300356 117
  320.9752 387238.9 5
  334.9896 2455223.2 34
//