ACCESSION: MSBNK-BAFG-CSL23111014325
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0v04-9600000000-626bf4a6f0baf0dfbfc0
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  37.0062 0.5 13
  39.0227 2.1 55
  41.0378 0.5 13
  43.017 0.7 18
  44.9788 2 52
  46.9673 5.6 148
  49.0066 0.6 15
  50.0141 2.9 76
  51.0222 9.6 253
  52.0302 0.8 21
  53.0032 0.4 10
  55.0173 0.5 13
  61.0054 0.5 13
  62.014 1.5 39
  62.962 1.9 50
  63.0222 4.5 118
  64.0305 1 26
  64.9777 9.5 251
  65.0377 15.2 401
  68.9783 4.9 129
  68.9959 1.7 44
  70.9946 1 26
  72.983 1.2 31
  74.0147 3 79
  75.0221 8.1 214
  76.0299 5 132
  77.0379 29.3 774
  78.0455 2 52
  78.9392 11.2 296
  79.0533 0.8 21
  80.9727 2.2 58
  84.9728 0.5 13
  86.0135 0.5 13
  87.0213 0.7 18
  88.0296 1.2 31
  89.0376 13.7 362
  90.045 4.7 124
  91.0535 37.8 999
  92.0239 0.5 13
  92.9781 0.7 18
  94.0413 0.5 13
  94.9934 0.8 21
  96.9496 11.8 311
  98.9986 1 26
  101.0377 4.2 111
  102.0455 22.7 599
  103.0532 16.6 438
  104.0622 0.8 21
  105.0324 1.4 37
  105.0427 1 26
  108.0012 2 52
  109.0094 0.8 21
  110.999 1 26
  113.0377 2.3 60
  114.0456 2.5 66
  115.0531 13.6 359
  118.0405 1.8 47
  118.993 0.9 23
  119.048 5.6 148
  120.0018 0.4 10
  120.056 1.6 42
  121.0113 4.9 129
  125.0147 1.8 47
  126.0233 0.4 10
  129.032 0.6 15
  129.0432 1.7 44
  130.04 1.6 42
  131.0484 14.8 391
  132.0579 0.4 10
  133.0098 1.9 50
  134.0176 7.9 208
  135.0251 4.6 121
  136.0078 0.7 18
  137.0132 1.4 37
  145.009 2.9 76
  147.0255 1.5 39
  147.0429 13.4 354
  148.0493 1 26
  149.013 2.5 66
  163.0205 6.6 174
  165.0088 4.2 111
  168.9858 0.6 15
  178.9706 0.8 21
  181.0047 1.1 29
  182.012 1.2 31
  196.9839 0.4 10
//