ACCESSION: MSBNK-BAFG-CSL23111014320
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0v03-9400000000-4a7368e4aaca4eb8acb6
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  37.0067 1 35
  38.0146 0.4 14
  39.0224 3 107
  41.0385 0.5 17
  43.0168 1 35
  44.9788 1.7 60
  46.9673 7.4 264
  49.0064 1 35
  50.0146 5.6 199
  51.0223 11.3 403
  52.0296 0.9 32
  53.0007 0.7 24
  53.038 0.6 21
  55.0169 0.9 32
  61.0065 0.9 32
  62.0141 1.9 67
  62.9623 1.9 67
  63.0222 7 249
  64.0303 1.3 46
  64.9779 9.2 328
  65.0105 0.6 21
  65.0377 16.4 585
  68.9783 5 178
  68.996 1.5 53
  70.9937 0.9 32
  72.983 1.3 46
  74.0142 4.1 146
  75.0218 8.8 313
  76.03 5.3 189
  77.0378 28 999
  78.0452 1.6 57
  78.939 7.7 274
  79.0537 0.6 21
  80.9726 1.5 53
  81.9866 0.7 24
  86.0146 0.5 17
  87.022 1 35
  88.0304 1.3 46
  89.0376 11.2 399
  90.0453 3.5 124
  91.0535 26.2 934
  92.9782 1.1 39
  94.0404 0.5 17
  94.994 0.8 28
  96.9497 7.9 281
  98.9987 0.8 28
  101.0375 3.1 110
  102.0455 17.4 620
  103.0531 10.1 360
  105.0329 1 35
  105.0429 0.9 32
  107.0027 0.4 14
  108.0016 1.4 49
  109.0109 0.7 24
  110.9983 0.7 24
  113.0371 2.1 74
  114.046 1.7 60
  115.0538 8.5 303
  118.0406 1.5 53
  119.0483 4.1 146
  120.0565 0.5 17
  121.0094 3.1 110
  122.9989 0.4 14
  125.0135 0.9 32
  129.0329 0.6 21
  129.0443 1.2 42
  130.0396 1.7 60
  131.0479 8.2 292
  133.0099 0.8 28
  134.0174 4.8 171
  135.0255 1.9 67
  136.0065 0.4 14
  145.0103 1.9 67
  147.0261 0.9 32
  147.0428 7.8 278
  149.0125 1.2 42
  154.9706 0.4 14
  163.0202 2.8 99
  165.0101 2.6 92
  181.0028 0.4 14
//