ACCESSION: MSBNK-BAFG-CSL23111014318
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00l2-1910000000-5863e65d22daaad366d2
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  44.979 1.8 33
  46.9672 1.2 22
  51.0224 1 18
  62.9626 0.6 11
  63.0218 0.6 11
  64.978 3.2 59
  65.0376 2.9 54
  68.9783 2.9 54
  68.9958 1.3 24
  75.0222 1.3 24
  77.0377 10.9 203
  78.0463 1 18
  78.9391 3.7 69
  80.9726 3.3 61
  89.0379 2.6 48
  90.0453 1.5 28
  90.9927 1.4 26
  91.0534 26.2 490
  96.9497 29.4 550
  98.9984 0.6 11
  101.0378 3.1 57
  102.0455 13.5 252
  103.0534 19.9 372
  104.0615 2 37
  105.0325 0.7 13
  107.0476 0.9 16
  108.0022 1 18
  109.0095 1.2 22
  113.0375 0.6 11
  114.0451 2.2 41
  114.9599 0.6 11
  115.0536 39.2 733
  117.0322 0.9 16
  118.0398 1.2 22
  119.0483 10.9 203
  120.0564 3.2 59
  121.0095 4.4 82
  123.0258 1.4 26
  125.014 4.6 86
  129.0429 2.4 44
  130.0406 2.1 39
  131.0485 53.4 999
  132.0561 10.6 198
  133.0097 1.8 33
  134.0177 7.7 144
  135.0254 19.2 359
  136.0066 0.8 14
  136.0329 1.9 35
  137.0145 6.2 115
  138.022 2.4 44
  141.0096 1.1 20
  145.0103 1.7 31
  146.0166 1.6 29
  146.0356 0.8 14
  147.0267 17.9 334
  147.0419 23.1 432
  148.0345 2.7 50
  148.0508 11.7 218
  149.0141 11.1 207
  150.0228 4.8 89
  151.9941 1.2 22
  153.0097 2.6 48
  154.0173 1.4 26
  155.0251 4.1 76
  159.0435 11.6 217
  161.0051 0.6 11
  162.0121 4.1 76
  163.0205 29.7 555
  164.0285 16.4 306
  165.0095 12.3 230
  166.0172 10.6 198
  168.9864 2.7 50
  171.0028 3.5 65
  175.0389 2.3 43
  177.0086 1.5 28
  178.9701 0.8 14
  179.9788 1.4 26
  180.9859 1.2 22
  181.0045 3.9 72
  182.0121 16.5 308
  191.0162 8.5 159
  191.9937 0.8 14
  192.0231 1.3 24
  193.0042 3.6 67
  194.0119 12.4 231
  195.0186 0.8 14
  196.9829 3.7 69
  197.99 3.2 59
  207.9731 1.3 24
  209 2.5 46
  210.0071 2.9 54
  211.0161 8.6 160
  224.9768 2.1 39
  225.9851 24.4 456
  226.9639 0.9 16
  226.9931 16.8 314
  242.9421 1.1 20
  256.9761 8.6 160
  270.9387 0.9 16
  272.9702 0.6 11
  288.9487 1.2 22
//