ACCESSION: MSBNK-BAFG-CSL23111014316
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-004i-0590000000-32f679b0936a5eb0a492
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  91.0536 6 19
  96.9498 27.2 89
  102.0455 3.5 11
  103.0533 9.4 31
  115.0534 26.1 86
  119.0484 3.1 10
  131.0484 27.9 92
  132.0562 14.2 46
  135.0254 11.3 37
  137.0142 3.4 11
  147.0261 37.1 122
  148.034 6 19
  148.0509 8.2 27
  149.014 7.3 24
  150.0226 14.9 49
  155.0247 4.7 15
  159.0434 6 19
  163.0204 19.7 64
  164.0284 22.1 72
  165.0102 8.6 28
  166.0172 12.9 42
  171.0016 6.9 22
  175.0377 4.1 13
  181.005 3.8 12
  182.0124 6 19
  191.0152 13.1 43
  192.0243 3.3 10
  193.0043 4.3 14
  194.0126 35.1 115
  196.9816 7.8 25
  208.9993 4.5 14
  210.0079 6.9 22
  211.0157 85.3 281
  224.9768 10 32
  225.9853 87.3 288
  226.9935 302.8 999
  256.977 13.3 43
  270.9404 6.9 22
  272.9716 13.9 45
  288.9494 38.9 128
//