ACCESSION: MSBNK-BAFG-CSL23111014321
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0udi-9100000000-c58a9b4e62673d033ccb
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  37.0064 0.8 59
  38.0149 0.7 51
  39.0224 3.9 288
  41.0378 0.6 44
  44.9783 1.3 96
  46.9674 10.6 784
  49.0069 1.7 125
  50.0145 7.5 555
  51.0223 13.5 999
  52.0302 0.6 44
  53.0021 0.5 37
  53.0376 0.4 29
  59.9991 0.4 29
  61.0071 1.1 81
  62.0141 3.2 236
  62.9624 1.4 103
  63.0222 6.8 503
  64.0299 0.9 66
  64.9778 6.6 488
  65.038 10.9 806
  66.0451 0.5 37
  68.9786 3.3 244
  68.9965 1.1 81
  70.9947 0.6 44
  72.9836 1.1 81
  73.0067 0.5 37
  74.0145 5.9 436
  75.0222 6.5 481
  76.0298 4.5 333
  77.0379 13.4 991
  78.0453 1.3 96
  78.9392 6.2 458
  80.9723 1 74
  81.986 0.5 37
  86.0143 0.8 59
  87.0229 1.1 81
  88.0299 0.9 66
  89.0376 8.6 636
  90.0451 1.5 111
  91.0535 10.4 769
  92.9793 0.7 51
  94.9938 0.5 37
  96.9496 3.1 229
  98.9981 0.6 44
  101.0374 1.1 81
  102.0454 6.9 510
  103.0533 2.4 177
  105.0424 0.5 37
  108.0018 0.9 66
  110.9982 0.6 44
  113.0374 1.3 96
  115.0534 2.1 155
  119.0475 1.4 103
  121.0104 1.1 81
  125.0149 0.5 37
  129.0446 0.9 66
  130.039 0.6 44
  131.049 1.8 133
  133.0106 0.4 29
  134.0184 1.9 140
  145.0109 0.9 66
  147.0431 1.8 133
  163.0205 0.6 44
//