ACCESSION: MSBNK-BAFG-CSL23111014319
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0fb9-9200000000-4080ec73a707d95cb018
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  37.0067 0.6 30
  38.0144 0.6 30
  39.0222 3.7 187
  41.0382 0.5 25
  44.9786 1.7 86
  46.9673 8.2 415
  49.0072 1.1 55
  50.0145 6.4 324
  51.0222 12.2 618
  52.0306 0.8 40
  53.0016 0.5 25
  53.0392 0.5 25
  55.0169 0.5 25
  61.007 1 50
  62.0139 2.5 126
  62.9444 0.4 20
  62.9618 1.6 81
  63.0224 6.5 329
  64.0296 1.2 60
  64.9776 7.1 360
  65.0116 0.6 30
  65.038 14 709
  66.0462 0.6 30
  68.9783 3.9 197
  68.9951 1.3 65
  70.9938 0.6 30
  72.9833 0.9 45
  74.0141 4.3 218
  75.0221 7.4 375
  76.0301 5.2 263
  77.038 19.7 999
  78.0457 1 50
  78.9392 7.4 375
  80.9722 1 50
  81.0331 0.4 20
  81.9863 0.5 25
  86.014 0.6 30
  87.0227 0.9 45
  88.0303 0.7 35
  89.0378 11.2 567
  90.0455 2.5 126
  91.0533 15.2 770
  92.9782 1.3 65
  94.9947 0.4 20
  96.95 4.1 207
  98.9981 0.9 45
  101.0376 2.2 111
  102.0457 11.1 562
  103.0533 4.8 243
  105.0327 0.6 30
  105.0431 0.8 40
  108.0022 1.1 55
  110.9988 0.5 25
  113.0381 1.3 65
  114.0456 0.8 40
  115.0535 4.1 207
  118.0402 0.8 40
  119.0481 2.4 121
  121.0094 1.6 81
  129.032 0.5 25
  129.0432 0.6 30
  130.041 1 50
  131.0482 3.5 177
  133.0093 0.4 20
  134.0181 3 152
  135.0242 1.6 81
  145.0087 1.4 70
  147.0424 3.6 182
  163.0204 0.8 40
  165.0084 1 50
//