ACCESSION: MSBNK-Athens_Univ-AU300910
RECORD_TITLE: Dimethoate; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 1.465 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$FOCUSED_ION: BASE_PEAK 230.008
MS$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$SPLASH: splash10-00di-0900000000-b9973801d9ec4723183d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.9662 CH4O2PS+ 1 110.9664 -2.03
  123.9985 C2H7NOPS+ 2 123.998 3.59
  124.9826 C2H6O2PS+ 1 124.9821 3.91
  125.9846 C[13]CH6O2PS+ 1 125.986 -11.01
  126.9445 CH4OPS2+ 1 126.9436 7.27
  126.9779 C2H6O2P[34]S+ 1 126.9784 -3.92
  140.9622 C4NO3P+ 4 140.961 8.04
  142.9928 C2H8O3PS+ 3 142.9926 1.17
  144.9895 C5H6NP[34]S+ 1 144.9917 -14.56
  155.9718 C2H7NOPS2+ 2 155.9701 10.9
  156.9541 C2H6O2PS2+ 2 156.9541 -0.38
  158.9502 C5H4PS2+ 2 158.9487 9.86
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  110.9662 428 5
  123.9985 4032 48
  124.9826 82436 999
  125.9846 2688 32
  126.9445 476 5
  126.9779 3976 48
  140.9622 496 6
  142.9928 33460 405
  144.9895 2192 26
  155.9718 732 8
  156.9541 5424 65
  158.9502 564 6
//