ACCESSION: MSBNK-BAFG-CSL23111014324
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-01t9-1950000000-4031d7c3b95df82ad53a
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  64.9778 1.6 13
  65.0382 1.5 12
  68.9781 1.8 15
  68.9964 1.3 11
  77.0379 4.4 37
  78.939 2.7 22
  80.9724 3.8 32
  90.993 1.8 15
  91.0534 14.8 125
  96.95 35.8 303
  101.0372 1.4 11
  102.0457 6.5 55
  103.0533 16.9 143
  104.0613 2.1 17
  109.0045 1.3 11
  114.0459 1.3 11
  115.0537 42.3 358
  119.0478 9.7 82
  120.0562 1.6 13
  121.009 3 25
  123.026 1.2 10
  125.0144 3.3 27
  130.0397 1.6 13
  131.0487 49 415
  132.0569 20.7 175
  133.0097 1.2 10
  134.0178 4.1 34
  135.0256 18.6 157
  136.0329 2.6 22
  137.0143 6.3 53
  138.0224 2 16
  146.0176 1.8 15
  147.0261 47.8 405
  148.0339 4.7 39
  148.051 14.6 123
  149.0141 11.9 100
  150.0223 11.9 100
  153.0094 2.9 24
  155.0244 5.8 49
  159.0436 11.3 95
  162.0126 4 33
  163.0208 30.1 255
  164.0286 29.3 248
  165.0095 12.3 104
  166.0172 20 169
  168.986 2.8 23
  171.0025 5.8 49
  175.0383 4.8 40
  177.0099 1.2 10
  180.9868 2.7 22
  181.0045 4.7 39
  182.0126 15.5 131
  191.0153 13.9 117
  192.0232 3 25
  193.0039 5.1 43
  194.0125 33 279
  195.0194 1.2 10
  196.9817 8.2 69
  197.9886 3.9 33
  208.9812 1.4 11
  208.9994 3.7 31
  210.007 7.7 65
  211.0153 41.8 354
  224.9776 5.1 43
  225.9853 72.8 616
  226.9934 117.9 999
  242.9434 1.5 12
  256.9764 14.4 122
  270.938 4.5 38
  272.9717 6.1 51
  288.9483 9.7 82
//