ACCESSION: MSBNK-BAFG-CSL23111014330
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Coumaphos
CH$COMPOUND_CLASS: Insecticide
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: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.049 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 363.0218
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0ufs-9100000000-7ffd37f8d0e4d2e402f5
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  37.0072 0.9 67
  38.0145 1.1 82
  39.0224 4.8 357
  44.9788 1.5 111
  46.9673 11 820
  49.0062 1.8 134
  50.0145 8.5 633
  51.0223 13.4 999
  52.03 0.7 52
  53.0022 0.6 44
  53.0376 0.5 37
  55.0189 0.4 29
  59.9987 0.4 29
  61.0069 1.7 126
  62.0145 4.5 335
  62.9445 0.4 29
  62.9621 2 149
  63.0222 6.6 492
  64.03 1 74
  64.9777 5.3 395
  65.0381 9 670
  68.9782 3.7 275
  68.9962 0.9 67
  70.9942 0.7 52
  72.9823 1 74
  73.0075 1 74
  74.014 6.5 484
  75.022 6.8 506
  76.0299 4.2 313
  77.0379 10.4 775
  78.0457 0.5 37
  78.9392 5.5 410
  80.9724 0.7 52
  81.9859 0.8 59
  86.0139 1 74
  87.022 1.2 89
  88.0294 0.7 52
  89.0377 7.9 588
  90.0455 1.3 96
  91.0532 5.8 432
  92.9785 1.6 119
  96.9499 1.5 111
  101.0376 1 74
  102.0455 4.3 320
  103.0538 1.5 111
  108.0018 0.7 52
  113.0366 1 74
  115.0534 1.7 126
  119.0488 0.9 67
  121.0085 0.5 37
  131.0482 1.4 104
  134.0187 1.1 82
  147.0439 1 74
  163.0194 0.6 44
//