ACCESSION: MSBNK-Athens_Univ-AU300901
RECORD_TITLE: Dimethoate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3009

CH$NAME: Dimethoate
CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₂NO₃PS₂
CH$EXACT_MASS: 228.9996219
CH$SMILES: P(SCC(NC)=O)(OC)(OC)=S
CH$IUPAC: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
CH$LINK: CAS 60-51-5
CH$LINK: CHEBI 34714
CH$LINK: KEGG C14326
CH$LINK: PUBCHEM CID:3082
CH$LINK: INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2973
CH$LINK: COMPTOX DTXSID7020479

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 5.113 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$FOCUSED_ION: BASE_PEAK 230.0084
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0069
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0002-0910000000-d429d13f2e017edc0f21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9822 C2H6O2PS+ 1 124.9821 1.14
  142.9928 C2H8O3PS+ 3 142.9926 0.87
  156.9543 C2H6O2PS2+ 2 156.9541 0.75
  170.9703 C3H8O2PS2+ 1 170.9698 2.88
  171.9721 C2[13]CH8O2PS2+ 1 171.9737 -9.41
  172.9661 C3H8O2PS[34]S+ 1 172.9661 -0.32
  197.9814 C4H9NO2PS2+ 1 197.9807 3.87
  198.9657 C4H8O3PS2+ 1 198.9647 4.9
  199.9682 C3[13]CH8O3PS2+ 1 199.9686 -2.22
  200.9614 C4H8O3PS[34]S+ 1 200.961 1.71
  230.0081 C5H13NO3PS2+ 1 230.0069 5.18
  231.0105 C4[13]CH13NO3PS2+ 1 231.0108 -1.49
  232.0037 C5H13NO3PS[34]S+ 1 232.0032 2.13
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  124.9822 115056 56
  142.9928 70028 34
  156.9543 12112 5
  170.9703 302736 147
  171.9721 10600 5
  172.9661 21224 10
  197.9814 71368 34
  198.9657 2043720 999
  199.9682 73708 36
  200.9614 118596 57
  230.0081 308152 150
  231.0105 16756 8
  232.0037 20904 10
//