ACCESSION: MSBNK-BAFG-CSL23111014328
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0v0v-5900000000-578ba75605d42de614cf
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  39.0222 1.1 27
  43.0173 0.9 22
  44.9785 1.9 48
  46.9676 3.5 88
  49.0059 0.5 12
  50.0146 1.7 43
  51.0222 4.3 109
  55.0173 0.6 15
  62.0143 0.7 17
  62.9622 1.2 30
  63.0221 1.9 48
  64.0296 0.6 15
  64.9778 7.6 192
  65.0379 8.7 220
  68.9785 3.6 91
  68.9964 1.8 45
  70.9943 0.9 22
  72.9825 0.7 17
  74.0143 1 25
  75.0223 5 126
  76.0304 2.4 60
  77.0378 23.7 600
  78.0458 1.6 40
  78.9391 8.4 212
  79.0528 0.7 17
  80.9726 2.5 63
  84.9736 0.5 12
  87.0202 0.4 10
  88.0308 1 25
  89.0377 8.2 207
  90.0453 4.6 116
  91.0535 39.4 999
  92.0617 0.5 12
  92.9781 0.5 12
  94.0409 0.8 20
  94.9947 0.5 12
  96.9498 18.7 474
  97.0109 0.7 17
  98.9987 1.4 35
  101.0375 5 126
  102.0457 23.6 598
  103.0536 20.4 517
  104.0609 1.4 35
  105.0319 1.4 35
  105.0419 0.6 15
  107.0026 0.5 12
  107.0471 0.8 20
  108.0017 1.7 43
  109.0095 0.8 20
  110.9972 0.8 20
  113.0377 1.9 48
  114.045 3.6 91
  114.9595 0.5 12
  115.0534 23.5 595
  118.0404 2.6 65
  119.0485 11.2 283
  120.0018 0.6 15
  120.056 3 76
  121.0094 5.1 129
  122.0182 0.7 17
  123.024 0.8 20
  125.0144 3 76
  126.0214 1.1 27
  129.0317 0.6 15
  129.0434 2.5 63
  130.0409 2 50
  131.0484 34.1 864
  132.056 2.2 55
  133.01 1.3 32
  134.0176 10.8 273
  135.0254 11.7 296
  136.0078 1.6 40
  136.0328 0.9 22
  137.0137 3.1 78
  138.0225 1.1 27
  141.0086 0.8 20
  145.0109 3.4 86
  146.0181 0.8 20
  146.0359 0.6 15
  147.026 3.9 98
  147.0428 23.1 585
  148.0081 0.6 15
  148.0504 3.4 86
  149.0145 5.9 149
  150.0207 0.6 15
  152.0016 0.4 10
  153.0095 0.9 22
  154.019 0.6 15
  155.0245 0.6 15
  159.0457 5 126
  161.0016 0.4 10
  162.0118 1.6 40
  163.0205 18.5 469
  164.0293 3.1 78
  165.0097 9.1 230
  166.0175 1.7 43
  168.9863 0.5 12
  171.0019 0.6 15
  175.0414 0.5 12
  178.9704 0.9 22
  179.9765 0.4 10
  180.9853 0.6 15
  181.0045 1.6 40
  182.0116 7.1 180
  191.015 1.4 35
  193.0047 1.4 35
  194.0116 1.3 32
  196.9814 1 25
  207.974 0.4 10
  211.0127 0.5 12
  225.9847 1.5 38
  226.9921 0.7 17
//