ACCESSION: MSBNK-Athens_Univ-AU301401
RECORD_TITLE: Fenthion-sulfoxide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.21
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 3014

CH$NAME: Fenthion-sulfoxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅O₄PS₂
CH$EXACT_MASS: 294.0149376
CH$SMILES: Cc1cc(ccc1S(=O)C)OP(=S)(OC)OC
CH$IUPAC: InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3
CH$LINK: CAS 3761-41-9
CH$LINK: PUBCHEM CID:19577
CH$LINK: INCHIKEY DLAPIMGBBDILHJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18444
CH$LINK: COMPTOX DTXSID9058076

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 7.2 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$FOCUSED_ION: BASE_PEAK 295.0223
MS$FOCUSED_ION: PRECURSOR_M/Z 295.0222
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$SPLASH: splash10-0002-0090000000-90932a6ee2db894b082c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  264.0028 C9H13O3PS2+ 1 264.0038 -4.05
  278.0198 C10H15O3PS2+ 1 278.0195 1.06
  295.0224 C10H16O4PS2+ 1 295.0222 0.61
  296.0251 C9[13]CH16O4PS2+ 1 296.0251 0
  297.0184 C10H16O4P[34]S[32]S+ 1 297.0194 -3.37
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  264.0028 5080 9
  278.0198 2828 5
  295.0224 513868 999
  296.0251 58188 113
  297.0184 36408 70
//