ACCESSION: MSBNK-Athens_Univ-AU315504
RECORD_TITLE: Fenthion; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, 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 3155

CH$NAME: Fenthion
CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-$l^{5}-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅O₃PS₂
CH$EXACT_MASS: 278.0200230
CH$SMILES: COP(=S)(OC)OC1=CC(C)=C(SC)C=C1
CH$IUPAC: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3
CH$LINK: CAS 55-38-9
CH$LINK: CHEBI 34761
CH$LINK: KEGG D07950
CH$LINK: PUBCHEM CID:3346
CH$LINK: INCHIKEY PNVJTZOFSHSLTO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3229
CH$LINK: COMPTOX DTXSID8020620

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 279.0273
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0273
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 2.0.3

PK$SPLASH: splash10-0gi0-0900000000-fc2e0d1f56a644607b35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0099 C7H5S+ 3 121.0106 -5.87
  121.0276 CH14PS2+ 2 121.0269 6
  122.0176 C7H6S+ 3 122.0185 -7.19
  123.0256 C7H7S+ 3 123.0263 -5.93
  124.03 C10H4+ 3 124.0308 -5.93
  124.9813 C2H6O2PS+ 2 124.9821 -5.91
  125.0415 C7H9S+ 2 125.0419 -3.62
  125.9839 C5H3O2P+ 1 125.9865 -20.91
  126.0454 C10H6+ 3 126.0464 -7.67
  126.9766 C5H4PS+ 1 126.9766 0.19
  127.0362 H16OPS2+ 3 127.0375 -10.08
  135.0253 C8H7S+ 2 135.0263 -7.51
  136.0328 CH13O3PS+ 2 136.0318 7.92
  137.0406 CH14O3PS+ 2 137.0396 7.51
  138.0127 C7H6OS+ 2 138.0134 -4.94
  138.0491 C8H10S+ 2 138.0498 -4.66
  139.0526 C4H12O3P+ 2 139.0519 5.58
  142.9916 C2H8O3PS+ 2 142.9926 -7.24
  149.0224 C2H14OPS2+ 2 149.0218 4.17
  150.0258 C5H11OPS+ 2 150.0263 -3.35
  152.9818 C7H5S2+ 3 152.9827 -5.79
  153.0362 C8H9OS+ 1 153.0369 -4.24
  153.9896 C7H6S2+ 3 153.9905 -5.87
  154.0404 C3H10N2O3S+ 4 154.0407 -1.94
  154.976 C3H8OPS2+ 1 154.9749 7.59
  154.9968 H12O3PS2+ 3 154.996 5.22
  155.0317 CH16O2PS2+ 2 155.0324 -4.14
  155.985 C9O3+ 3 155.9842 5.33
  166.9981 C8H7S2+ 2 166.9984 -1.65
  168.0039 CH13O3PS2+ 3 168.0038 0.42
  168.9862 C7H6OPS+ 2 168.9871 -5.7
  169.0131 C8H9S2+ 2 169.014 -5.4
  169.9903 C6[13]CH6OPS+ 1 169.9911 -4.23
  170.0183 CH15O3PS2+ 3 170.0195 -7.05
  170.9835 C6H4O4P+ 5 170.9842 -4.16
  171.01 C8H9S[34]S+ 1 171.0104 -2.01
  172.0171 C10H4O3+ 3 172.0155 9.16
  185.9895 C7H7O2PS+ 3 185.9899 -1.92
  199.9503 C7H5OPS2+ 2 199.9514 -5.25
  200.0055 C8H9O2PS+ 2 200.0055 -0.28
  200.9563 C10H2OPS+ 2 200.9558 2.48
  202.9927 C7H8O3PS+ 3 202.9926 0.42
  214.975 C8H8OPS2+ 1 214.9749 0.52
  231.9774 C8H9O2PS2+ 1 231.9776 -1.04
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  121.0099 7472 453
  121.0276 876 53
  122.0176 4136 251
  123.0256 4980 302
  124.03 440 26
  124.9813 8700 528
  125.0415 5308 322
  125.9839 364 22
  126.0454 580 35
  126.9766 328 19
  127.0362 316 19
  135.0253 1792 108
  136.0328 1188 72
  137.0406 1272 77
  138.0127 448 27
  138.0491 4048 245
  139.0526 552 33
  142.9916 4328 262
  149.0224 3876 235
  150.0258 316 19
  152.9818 4284 260
  153.0362 14904 904
  153.9896 7832 475
  154.0404 1940 117
  154.976 348 21
  154.9968 1196 72
  155.0317 816 49
  155.985 492 29
  166.9981 516 31
  168.0039 476 28
  168.9862 16456 999
  169.0131 10920 662
  169.9903 1612 97
  170.0183 2284 138
  170.9835 556 33
  171.01 1032 62
  172.0171 368 22
  185.9895 880 53
  199.9503 1512 91
  200.0055 1348 81
  200.9563 388 23
  202.9927 672 40
  214.975 2176 132
  231.9774 1332 80
//