ACCESSION: MSBNK-Athens_Univ-AU315502
RECORD_TITLE: Fenthion; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$SPLASH: splash10-014j-0940000000-4c4cfaec8b9d90f02220
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0097 C7H5S+ 3 121.0106 -7.47
  122.0194 C7H6S+ 2 122.0185 7.38
  123.0254 C7H7S+ 3 123.0263 -7.35
  124.981 C2H6O2PS+ 2 124.9821 -8.74
  126.9776 C5H4PS+ 2 126.9766 8.07
  127.0136 C4H3N2O3+ 3 127.0138 -1.45
  137.0408 C8H9S+ 2 137.0419 -8.05
  138.0488 C8H10S+ 2 138.0498 -7.03
  139.0514 C7[13]CH10S+ 1 139.0537 -16.42
  140.0445 C7H8O3+ 2 140.0468 -16.69
  142.9919 C2H8O3PS+ 3 142.9926 -5.35
  149.0223 C2H14OPS2+ 2 149.0218 3.13
  150.0266 C5H11OPS+ 2 150.0263 2.12
  153.0358 C8H9OS+ 1 153.0369 -7.25
  153.9894 C7H6S2+ 3 153.9905 -7.65
  154.0397 C4H11O4P+ 4 154.0389 4.71
  155.0323 CH16O2PS2+ 2 155.0324 -0.59
  168.9864 C7H6OPS+ 2 168.9871 -4.67
  169.0132 C8H9S2+ 2 169.014 -4.93
  170.0165 C7[13]CH9S2+ 1 170.0179 -8.52
  171.0088 C8H9S[34]S+ 1 171.0104 -9.1
  185.0448 C9H13S2+ 1 185.0453 -2.79
  200.0049 C8H9O2PS+ 2 200.0055 -3.15
  201.0117 C8H10O2PS+ 1 201.0134 -8.38
  214.974 C8H8OPS2+ 1 214.9749 -4.09
  215.9749 C10H2NO3S+ 6 215.975 -0.33
  231.0222 C9H12O3PS+ 2 231.0239 -7.59
  231.9764 C8H9O2PS2+ 1 231.9776 -5.18
  232.0306 C9H13O3PS+ 1 232.0318 -4.92
  232.9802 C8H10O2PS2+ 1 232.9854 -22.55
  233.9745 C9H2N2O4S+ 3 233.973 6.64
  247.0005 C9H12O2PS2+ 1 247.0011 -2.21
  248.004 C8[13]CH12O2PS2+ 1 248.005 -4.08
  248.9971 C10H5N2O4S+ 3 248.9965 2.78
  264.0007 C9H13O3PS2+ 1 264.0038 -11.96
  265.0109 C9H14O3PS2+ 1 265.0116 -3
  279.0266 C10H16O3PS2+ 1 279.0273 -2.48
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  121.0097 576 6
  122.0194 488 5
  123.0254 1436 15
  124.981 17168 188
  126.9776 468 5
  127.0136 684 7
  137.0408 5648 62
  138.0488 21136 232
  139.0514 1928 21
  140.0445 652 7
  142.9919 5876 64
  149.0223 5664 62
  150.0266 648 7
  153.0358 15276 167
  153.9894 1832 20
  154.0397 1656 18
  155.0323 680 7
  168.9864 5708 62
  169.0132 90944 999
  170.0165 8824 96
  171.0088 6056 66
  185.0448 4488 49
  200.0049 3828 42
  201.0117 728 7
  214.974 4192 46
  215.9749 528 5
  231.0222 600 6
  231.9764 5168 56
  232.0306 1832 20
  232.9802 672 7
  233.9745 524 5
  247.0005 56564 621
  248.004 5892 64
  248.9971 3400 37
  264.0007 776 8
  265.0109 1760 19
  279.0266 16424 180
//