ACCESSION: MSBNK-Athens_Univ-AU300908
RECORD_TITLE: Dimethoate; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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: INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2973
CH$LINK: COMPTOX DTXSID7020479
CH$LINK: PUBCHEM CID:3082

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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.479 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM 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$SPLASH: splash10-0002-0910000000-d94739155fb715e3543b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9824 C2H6O2PS+ 1 124.9821 2.55
  142.9929 C2H8O3PS+ 2 142.9926 2.23
  156.9542 C2H6O2PS2+ 2 156.9541 0.6
  170.9703 C3H8O2PS2+ 1 170.9698 3.25
  171.9727 C2[13]CH8O2PS2+ 1 171.9737 -5.45
  172.9665 C3H8O2PS[34]S+ 1 172.9661 2.34
  197.9814 C4H9NO2PS2+ 1 197.9807 3.51
  198.9658 C4H8O3PS2+ 1 198.9647 5.36
  199.9681 C3[13]CH8O3PS2+ 1 199.9686 -2.32
  200.9616 C4H8O3PS[34]S+ 1 200.961 2.84
  230.0083 C5H13NO3PS2+ 1 230.0069 6.2
  231.0105 C4[13]CH13NO3PS2+ 1 231.0108 -1.21
  232.0044 C5H13NO3PS[34]S+ 1 232.0032 4.96
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  124.9824 32852 62
  142.9929 20432 39
  156.9542 5508 10
  170.9703 74428 142
  171.9727 3348 6
  172.9665 5892 11
  197.9814 18216 34
  198.9658 522164 999
  199.9681 23064 44
  200.9616 32252 61
  230.0083 81140 155
  231.0105 4816 9
  232.0044 5964 11
//