ACCESSION: MSBNK-Athens_Univ-AU315501
RECORD_TITLE: Fenthion; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 279.0271
MS$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$SPLASH: splash10-004i-0090000000-cfc6cc7271f15039d91e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9814 C2H6O2PS+ 2 124.9821 -5.34
  137.0407 CH14O3PS+ 2 137.0396 8.35
  138.0488 C8H10S+ 2 138.0498 -7.13
  149.0221 C2H14OPS2+ 2 149.0218 1.91
  169.013 C8H9S2+ 2 169.014 -6.13
  170.0158 C7[13]CH9S2+ 1 170.0179 -12.46
  185.0441 C9H13S2+ 1 185.0453 -6.75
  205.0855 C8H16NO3P+ 1 205.0862 -3.41
  247.0008 C9H12O2PS2+ 1 247.0011 -1.06
  248.003 C7H9N2O4PS+ 4 248.0015 6.06
  248.9961 C10H5N2O4S+ 3 248.9965 -1.47
  279.0272 C10H16O3PS2+ 1 279.0273 -0.32
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  124.9814 2012 8
  137.0407 2544 10
  138.0488 3428 13
  149.0221 4908 19
  169.013 14368 58
  170.0158 1384 5
  185.0441 1288 5
  205.0855 1776 7
  247.0008 62108 252
  248.003 6896 28
  248.9961 5908 24
  279.0272 245460 999
//