ACCESSION: MSBNK-Eawag-EA276110
RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2761

CH$NAME: Dimethoate
CH$NAME: 2-(dimethoxyphosphinothioylthio)-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₂NO₃PS₂
CH$EXACT_MASS: 228.9996
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 230.007
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0069
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00dl-0900000000-33e3ae8293b20dbea209
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9951 C2H3S+ 1 58.995 1.23
  61.0106 C2H5S+ 1 61.0106 -0.12
  62.0184 C2H6S+ 1 62.0185 -0.69
  76.0216 C2H6NS+ 1 76.0215 0.97
  78.9943 CH4O2P+ 1 78.9943 -0.16
  86.0059 C3H4NS+ 1 86.0059 0.39
  88.0215 C3H6NS+ 1 88.0215 -0.08
  92.0263 C2H7NOP+ 1 92.026 3.08
  93.01 C2H6O2P+ 1 93.01 -0.03
  94.9711 CH4OPS+ 1 94.9715 -4.73
  104.0165 C3H6NOS+ 1 104.0165 0.28
  109.0049 C2H6O3P+ 1 109.0049 -0.52
  110.9664 CH4O2PS+ 1 110.9664 -0.12
  119.9937 C3H6NS2+ 1 119.9936 0.52
  123.9981 C2H7NOPS+ 1 123.998 0.02
  124.9821 C2H6O2PS+ 1 124.9821 0.05
  127.0155 C2H8O4P+ 1 127.0155 -0.09
  128.977 CH6O3PS+ 1 128.977 0.25
  140.9592 C2H6OPS2+ 1 140.9592 0.07
  142.9926 C2H8O3PS+ 1 142.9926 0.01
  155.9702 C2H7NOPS2+ 1 155.9701 0.33
  156.9541 C2H6O2PS2+ 1 156.9541 -0.28
  158.9697 C2H8O2PS2+ 1 158.9698 -0.59
  169.9851 C3H9NOPS2+ 1 169.9858 -3.82
  170.9698 C3H8O2PS2+ 1 170.9698 -0.09
  197.9805 C4H9NO2PS2+ 1 197.9807 -0.67
  198.9645 C4H8O3PS2+ 1 198.9647 -0.8
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.9951 30266.2 1
  61.0106 307066.9 12
  62.0184 91215.7 3
  76.0216 56241.7 2
  78.9943 895465.4 35
  86.0059 51470.3 2
  88.0215 4642218.3 184
  92.0263 26518.8 1
  93.01 298688.9 11
  94.9711 33574.6 1
  104.0165 172997.3 6
  109.0049 107014.1 4
  110.9664 435218.8 17
  119.9937 469659.9 18
  123.9981 603413.5 23
  124.9821 25123087.5 999
  127.0155 296002.1 11
  128.977 294997.2 11
  140.9592 115473 4
  142.9926 19308254.1 767
  155.9702 440067.3 17
  156.9541 3532479.8 140
  158.9697 59922.4 2
  169.9851 33749.9 1
  170.9698 12016794.8 477
  197.9805 441387.3 17
  198.9645 1755736.9 69
//