ACCESSION: MSBNK-Eawag-EQ01134006
RECORD_TITLE: Coumaphos; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-02c2-1910000000-2339656dc54629fdca50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9786 H2O2P+ 2 64.9787 -1.66
  68.9793 C3HS+ 1 68.9793 -0.17
  77.0387 C6H5+ 1 77.0386 1.36
  78.9401 OPS+ 2 78.9402 -1.54
  91.0542 C7H7+ 1 91.0542 -0.15
  96.9508 H2O2PS+ 2 96.9508 -0.12
  102.0463 C8H6+ 1 102.0464 -0.59
  103.0542 C8H7+ 1 103.0542 -0.17
  114.9613 H4O3PS+ 2 114.9613 -0.19
  115.0542 C9H7+ 1 115.0542 -0.28
  119.0493 C8H7O+ 1 119.0491 1.31
  121.0111 C7H5S+ 1 121.0106 3.38
  125.0157 C7H6Cl+ 2 125.0153 3.56
  131.0492 C9H7O+ 1 131.0491 0.36
  132.0569 C9H8O+ 1 132.057 -0.44
  134.019 C8H6S+ 1 134.0185 4.3
  135.0263 C8H7S+ 1 135.0263 -0.02
  137.0156 C8H6Cl+ 2 137.0153 2.5
  138.0232 C8H7Cl+ 2 138.0231 0.95
  147.0265 C9H7S+ 1 147.0263 1.41
  147.0441 C9H7O2+ 1 147.0441 0.09
  148.0347 C9H8S+ 1 148.0341 4.2
  148.0521 C9H8O2+ 1 148.0519 1.64
  149.016 C9H6Cl+ 1 149.0153 4.84
  150.0233 C9H7Cl+ 2 150.0231 1.67
  155.0261 C8H8ClO+ 2 155.0258 1.85
  159.0434 C10H7O2+ 1 159.0441 -4.17
  162.0134 C9H6OS+ 1 162.0134 0.31
  163.0213 C9H7OS+ 1 163.0212 0.78
  164.029 C9H8OS+ 1 164.029 -0.05
  165.0097 C8H6O2P+ 2 165.01 -1.98
  166.018 C9H7ClO+ 2 166.018 -0.17
  171.0036 C8H8ClS+ 2 171.003 3.59
  175.0393 C10H7O3+ 2 175.039 1.95
  191.0165 C10H7O2S+ 1 191.0161 1.97
  194.0129 C10H7ClO2+ 2 194.0129 -0.28
  196.9827 C9H6ClOS+ 2 196.9822 2.42
  197.9909 C9H7ClOS+ 1 197.9901 4.34
  210.0082 C10H7ClO3+ 2 210.0078 1.69
  211.0157 C10H8ClO3+ 2 211.0156 0.1
  225.9852 C10H7ClO2S+ 2 225.985 0.83
  226.9928 C10H8ClO2S+ 2 226.9928 -0.1
  256.9769 C10H7ClO4P+ 1 256.9765 1.6
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  64.9786 284201 37
  68.9793 409492.4 54
  77.0387 680677.5 89
  78.9401 370892.4 48
  91.0542 3359141.2 443
  96.9508 6445487 850
  102.0463 1509166.9 199
  103.0542 3364674.2 443
  114.9613 2306390.5 304
  115.0542 7574366 999
  119.0493 1335210.1 176
  121.0111 414381.4 54
  125.0157 282252.4 37
  131.0492 7267506.5 958
  132.0569 2406480.5 317
  134.019 654730.2 86
  135.0263 3190277.2 420
  137.0156 607994.7 80
  138.0232 199504.7 26
  147.0265 4615860.5 608
  147.0441 1667986 219
  148.0347 567304 74
  148.0521 1942745.1 256
  149.016 1453320.1 191
  150.0233 1277567.1 168
  155.0261 676581.9 89
  159.0434 1638944.4 216
  162.0134 676862.8 89
  163.0213 3252243.2 428
  164.029 3411108.2 449
  165.0097 1250387.5 164
  166.018 2472785 326
  171.0036 627366.4 82
  175.0393 277908.9 36
  191.0165 1431882.9 188
  194.0129 2660972.2 350
  196.9827 570234.8 75
  197.9909 410996.5 54
  210.0082 273098.7 36
  211.0157 1940209.4 255
  225.9852 5030656.5 663
  226.9928 4346230.5 573
  256.9769 775180.8 102
//