ACCESSION: MSBNK-BAFG-CSL23111014323
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0hgn-3900000000-5fa099dac3ec42e44347
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  39.0218 0.5 12
  43.017 0.6 14
  44.9786 1.6 38
  46.9676 2.1 50
  49.0061 0.5 12
  50.0151 1 24
  51.0223 2.1 50
  62.0146 0.4 9
  62.9625 1.1 26
  63.0218 1.1 26
  64.9781 5.5 132
  65.0377 5.8 139
  68.9786 3.4 81
  68.996 1.5 36
  70.9944 0.6 14
  72.9833 0.6 14
  74.0142 0.6 14
  75.0217 2.6 62
  76.0304 1.3 31
  77.038 15.8 380
  78.0456 1.2 28
  78.9393 6.1 146
  79.0534 0.6 14
  80.9728 2.4 57
  84.9729 0.6 14
  89.0383 5.2 125
  90.0454 2.5 60
  90.9936 0.5 12
  91.0535 31.1 748
  92.0248 0.4 9
  92.0614 0.5 12
  94.9935 0.7 16
  96.9498 20.9 503
  97.0093 0.4 9
  98.9974 0.9 21
  101.0379 4.1 98
  102.0457 18.7 450
  103.0536 20.2 486
  104.0615 1.8 43
  105.0327 0.8 19
  105.0436 0.8 19
  107.0485 0.7 16
  108.0015 1.4 33
  109.0095 0.6 14
  113.0372 1.3 31
  114.0459 2.5 60
  115.0533 28.7 690
  117.0338 0.7 16
  118.0407 2.1 50
  118.9938 0.5 12
  119.0481 9.6 231
  120.0561 3.4 81
  121.0095 4.8 115
  122.0185 0.9 21
  123.0259 0.9 21
  125.0144 3.3 79
  126.0223 0.5 12
  129.0329 0.7 16
  129.0438 1.9 45
  130.04 1.7 40
  131.0487 41.5 999
  132.0558 4.7 113
  133.0091 1.3 31
  134.0173 9.3 223
  135.0253 15.3 368
  136.0047 0.9 21
  136.0325 1.6 38
  137.015 4.8 115
  138.0225 1.7 40
  141.0094 0.6 14
  145.0095 2.8 67
  146.0172 1.3 31
  146.0343 0.6 14
  147.0268 9.1 219
  147.0431 21 505
  148.0051 0.5 12
  148.0328 0.7 16
  148.0516 6.7 161
  149.014 7.8 187
  150.0221 1.5 36
  151.9888 0.6 14
  153.0096 1.8 43
  154.0168 1.4 33
  155.025 1.8 43
  159.0441 7.4 178
  161.0055 0.8 19
  162.0132 4 96
  163.0211 22.9 551
  164.0285 6.3 151
  165.0095 9.4 226
  166.0172 4.3 103
  167.9784 0.9 21
  168.9856 1.7 40
  171.0016 1.3 31
  175.0369 1 24
  177.0095 0.8 19
  178.9712 0.4 9
  179.9793 0.9 21
  180.9872 0.9 21
  181.0039 2.2 52
  182.0126 11.4 274
  191.0167 3.3 79
  193.0053 2.2 52
  194.0138 4 96
  196.9817 2.1 50
  197.9896 1.1 26
  207.9733 0.6 14
  210.009 1 24
  211.0147 2 48
  224.9805 0.6 14
  225.9854 5.3 127
  226.9928 2.2 52
  256.9757 1.3 31
//