ACCESSION: MSBNK-Athens_Univ-AU113605
RECORD_TITLE: Coumaphos; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1136

CH$NAME: Coumaphos
CH$NAME: 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆ClO₅PS
CH$EXACT_MASS: 362.0144589
CH$SMILES: CCOP(=S)(OCC)Oc1ccc2c(c(c(=O)oc2c1)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$LINK: CHEBI 3903
CH$LINK: KEGG C11025
CH$LINK: PUBCHEM CID:2871
CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2768
CH$LINK: COMPTOX DTXSID2020347

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 363.0215
MS$FOCUSED_ION: PRECURSOR_M/Z 363.0217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-004i-0590000000-878fbf88eb9b1468b002
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0542 C9H7+ 5 115.0542 -0.42
  131.0487 C9H7O+ 5 131.0491 -3.26
  132.0557 C3H13ClO3+ 5 132.0548 7.1
  135.0258 C8H7S+ 7 135.0263 -3.79
  137.0145 C7H6OP+ 5 137.0151 -4.55
  147.0253 C9H7S+ 7 147.0263 -6.57
  147.0432 C9H7O2+ 6 147.0441 -6.01
  148.0326 C3H13ClO2S+ 7 148.0319 4.75
  148.0517 C9H8O2+ 6 148.0519 -1.06
  150.0223 C8H7OP+ 5 150.0229 -4.32
  155.0274 C8H8ClO+ 5 155.0258 10.08
  159.043 C10H7O2+ 8 159.0441 -6.34
  163.0206 C9H7OS+ 6 163.0212 -3.46
  164.0278 C3H13ClO3S+ 6 164.0268 5.78
  165.0084 C2H11ClO4P+ 5 165.0078 3.61
  166.0179 C8H7O2P+ 5 166.0178 0.22
  171.0023 C7H8OPS+ 9 171.0028 -2.67
  175.0385 C10H7O3+ 8 175.039 -2.54
  182.0122 C8H7O3P+ 7 182.0127 -2.74
  191.0161 C10H7O2S+ 7 191.0161 -0.33
  192.0219 C4H13ClO4S+ 7 192.0218 0.99
  194.0125 C9H7O3P+ 8 194.0127 -1.42
  196.0096 C9H9OPS+ 9 196.0106 -5.08
  196.982 C8H6O2PS+ 7 196.9821 -0.22
  210.0087 C10H7ClO3+ 6 210.0078 3.97
  211.0156 C10H8ClO3+ 7 211.0156 -0.38
  213.0117 C10H8[37]ClO3+ 1 213.0132 -7.15
  224.9776 C10H6ClO2S+ 9 224.9772 1.83
  225.9848 C9H7O3PS+ 9 225.9848 -0.04
  226.9924 C9H8O3PS+ 9 226.9926 -0.81
  227.9824 C10H7[37]ClO2S+ 1 227.9826 -0.64
  227.9943 C12[13]CH4ClO2+ 1 227.9933 4.28
  228.99 C10H8[37]ClO2S+ 1 228.9904 -1.83
  256.9769 C10H7ClO4P+ 6 256.9765 1.69
  270.9392 C10H5ClO3PS+ 4 270.938 4.26
  288.951 C10H7ClO4PS+ 2 288.9486 8.42
  289.9513 C13H4ClO4P+ 4 289.953 -5.99
  290.9464 C13H5ClO2PS+ 3 290.9431 11.28
  290.9836 C13H8O4PS+ 3 290.9875 -13.7
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  115.0542 1184 67
  131.0487 2688 154
  132.0557 1256 72
  135.0258 868 49
  137.0145 452 25
  147.0253 2228 127
  147.0432 800 45
  148.0326 428 24
  148.0517 1120 64
  150.0223 884 50
  155.0274 360 20
  159.043 712 40
  163.0206 1612 92
  164.0278 2388 137
  165.0084 332 19
  166.0179 1104 63
  171.0023 680 39
  175.0385 628 36
  182.0122 756 43
  191.0161 808 46
  192.0219 340 19
  194.0125 2644 151
  196.0096 616 35
  196.982 780 44
  210.0087 676 38
  211.0156 6660 382
  213.0117 1448 83
  224.9776 332 19
  225.9848 5876 337
  226.9924 17408 999
  227.9824 1192 68
  227.9943 1528 87
  228.99 3916 224
  256.9769 1164 66
  270.9392 536 30
  288.951 1276 73
  289.9513 344 19
  290.9464 312 17
  290.9836 604 34
//