ACCESSION: MSBNK-Athens_Univ-AU300909
RECORD_TITLE: Dimethoate; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 230.0084
MS$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$SPLASH: splash10-00di-0900000000-d9d065c8322ab300bbc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.9938 C3H6NS2+ 2 119.9936 1.77
  123.9984 C2H7NOPS+ 2 123.998 3.01
  124.9826 C2H6O2PS+ 1 124.9821 4.18
  125.9851 C[13]CH6O2PS+ 1 125.986 -6.69
  126.978 C2H6O2P[34]S+ 1 126.9784 -3
  142.9931 C2H8O3PS+ 2 142.9926 3.64
  143.9953 C5H6NS2+ 2 143.9936 11.8
  144.9894 C2H8O3P[34]S+ 1 144.989 2.65
  155.9707 C2H7NOPS2+ 1 155.9701 3.44
  156.9544 C2H6O2PS2+ 2 156.9541 1.81
  158.9505 C2H6O2PS[34]S+ 1 158.9505 0.01
  170.9702 C3H8O2PS2+ 1 170.9698 2.36
  172.9669 C3H8O2PS[34]S+ 1 172.9661 4.68
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  119.9938 888 5
  123.9984 6360 37
  124.9826 167440 999
  125.9851 4284 25
  126.978 7020 41
  142.9931 64136 382
  143.9953 2744 16
  144.9894 3732 22
  155.9707 3476 20
  156.9544 25296 150
  158.9505 2160 12
  170.9702 12476 74
  172.9669 896 5
//