ACCESSION: MSBNK-BAFG-CSL23111014326
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0v0v-7900000000-e7d9a4148c30d4d5e2f7
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  39.0227 1.6 38
  43.0167 0.9 21
  44.9786 2 47
  46.9674 4.2 99
  49.0061 0.7 16
  50.0144 2.4 57
  51.0222 6.2 147
  55.0163 0.6 14
  62.0141 1 23
  62.9621 1.3 30
  63.0221 3.2 76
  64.0298 0.7 16
  64.9779 9.3 221
  65.0379 12.2 290
  68.9785 4.3 102
  68.9961 1.7 40
  70.9944 0.5 11
  72.9829 0.8 19
  74.0147 1.5 35
  75.0222 6 142
  76.0299 4 95
  77.038 28.1 668
  78.0459 1.8 42
  78.9392 10.1 240
  79.0532 0.8 19
  80.9727 2.3 54
  81.0323 0.5 11
  87.0226 0.7 16
  88.0296 1 23
  89.0379 9.6 228
  90.0452 5.1 121
  91.0535 42 999
  92.0607 0.8 19
  92.9783 0.7 16
  94.0396 0.7 16
  94.9957 0.7 16
  96.9496 14.4 342
  97.009 0.6 14
  98.9989 1.9 45
  101.0383 4.7 111
  102.0457 25.4 604
  103.0536 21.3 506
  104.0612 0.7 16
  105.0334 1.2 28
  105.0436 1.2 28
  107.0487 0.5 11
  108.002 2.2 52
  109.0094 0.6 14
  109.0169 0.6 14
  110.9977 0.9 21
  113.038 2.7 64
  114.0452 3.5 83
  115.0534 17.6 418
  118.0403 2 47
  118.9961 0.5 11
  119.0479 8.4 199
  120.0028 0.5 11
  120.0564 2.8 66
  121.0092 5.3 126
  125.0142 2.1 49
  129.0321 0.6 14
  129.0437 2.6 61
  130.0401 1.4 33
  131.0486 24.2 575
  132.0557 1.4 33
  133.0095 1.3 30
  134.0175 10.6 252
  135.0254 8.6 204
  136.0072 0.9 21
  136.0331 0.7 16
  137.014 2.7 64
  138.0218 0.9 21
  145.0094 2.5 59
  146.0168 0.6 14
  146.038 0.4 9
  147.0263 2.8 66
  147.0432 18.6 442
  148.008 0.4 9
  148.051 1.7 40
  149.0145 4 95
  153.0086 0.5 11
  154.017 0.5 11
  154.9714 0.9 21
  155.0275 0.6 14
  159.0449 0.9 21
  159.0557 0.8 19
  161.0061 1 23
  162.0129 1 23
  163.0205 10.6 252
  164.0274 1.3 30
  165.0097 6.8 161
  166.0186 0.7 16
  167.9766 0.5 11
  178.97 0.4 9
  180.986 0.5 11
  181.0049 1.5 35
  182.0114 3.6 85
  193.0051 0.5 11
  196.9829 0.7 16
  225.9817 0.6 14
//