ACCESSION: MSBNK-Athens_Univ-AU300907
RECORD_TITLE: Dimethoate; LC-ESI-QTOF; MS2; HILIC; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$SPLASH: splash10-00di-0900000000-5a08f758c1691434a75c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.9943 C3H6NS2+ 2 119.9936 5.36
  123.9988 C2H7NOPS+ 2 123.998 5.8
  124.9826 C2H6O2PS+ 1 124.9821 4.37
  125.985 C[13]CH6O2PS+ 1 125.986 -7.98
  126.9782 C2H6O2P[34]S+ 1 126.9784 -1.61
  140.9598 C2H6OPS2+ 2 140.9592 4.46
  142.9933 C2H8O3PS+ 2 142.9926 4.45
  144.989 C5H6NP[34]S+ 1 144.9917 -18.28
  155.9708 C2H7NOPS2+ 1 155.9701 4.54
  156.9546 C2H6O2PS2+ 2 156.9541 3.19
  157.9589 C5H3O2PS+ 2 157.9586 1.85
  158.951 C2H6O2PS[34]S+ 1 158.9505 3.57
  170.9705 C3H8O2PS2+ 1 170.9698 3.95
  171.9729 C2[13]CH8O2PS2+ 1 171.9737 -4.68
  172.966 C3H8O2PS[34]S+ 1 172.9661 -0.49
  188.9812 C3H10O3PS2+ 1 188.9803 4.55
  197.9818 C4H9NO2PS2+ 1 197.9807 5.44
  198.9655 C4H8O3PS2+ 1 198.9647 4.25
  199.9686 C3[13]CH8O3PS2+ 1 199.9686 -0.16
  200.9608 C4H8O3PS[34]S+ 1 200.961 -0.97
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  119.9943 2764 12
  123.9988 5388 24
  124.9826 222824 999
  125.985 5456 24
  126.9782 9092 40
  140.9598 1564 7
  142.9933 84636 379
  144.989 3860 17
  155.9708 6368 28
  156.9546 37476 168
  157.9589 1368 6
  158.951 3520 15
  170.9705 143288 642
  171.9729 6276 28
  172.966 12860 57
  188.9812 1276 5
  197.9818 7616 34
  198.9655 52940 237
  199.9686 2796 12
  200.9608 4376 19
//