ACCESSION: MSBNK-Eawag-EA276112
RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-006x-2900000000-95b8650f9dd678f48945
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9951 C2H3S+ 1 58.995 1.4
  59.9998 CH3NP+ 1 59.9998 0.13
  61.0106 C2H5S+ 1 61.0106 -0.94
  62.0185 C2H6S+ 1 62.0185 -0.36
  62.9994 CH4OP+ 1 62.9994 -0.92
  72.0443 C3H6NO+ 1 72.0444 -1.25
  76.0215 C2H6NS+ 1 76.0215 -0.35
  78.0102 CH5NOP+ 2 78.0103 -2.01
  78.9943 CH4O2P+ 1 78.9943 -0.28
  86.0059 C3H4NS+ 1 86.0059 -0.08
  88.0215 C3H6NS+ 1 88.0215 -0.42
  92.0259 C2H7NOP+ 1 92.026 -1.16
  93.01 C2H6O2P+ 1 93.01 -0.46
  94.9714 CH4OPS+ 1 94.9715 -1.15
  97.0048 CH6O3P+ 1 97.0049 -0.9
  104.0164 C3H6NOS+ 1 104.0165 -0.88
  109.0051 C2H6O3P+ 1 109.0049 1.4
  110.9664 CH4O2PS+ 1 110.9664 -0.39
  119.9936 C3H6NS2+ 1 119.9936 0.02
  123.998 C2H7NOPS+ 1 123.998 -0.06
  124.982 C2H6O2PS+ 1 124.9821 -0.27
  127.0154 C2H8O4P+ 1 127.0155 -0.33
  128.977 CH6O3PS+ 1 128.977 -0.14
  140.9589 C2H6OPS2+ 1 140.9592 -2.55
  142.9926 C2H8O3PS+ 1 142.9926 -0.41
  144.9968 H7N3O2S2+ 1 144.9974 -4
  155.9702 C2H7NOPS2+ 1 155.9701 0.52
  156.954 C2H6O2PS2+ 1 156.9541 -0.67
  170.9698 C3H8O2PS2+ 1 170.9698 0.09
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  58.9951 65103.8 4
  59.9998 24732.7 1
  61.0106 199513.9 12
  62.0185 294555.1 18
  62.9994 128721.2 8
  72.0443 31752.1 1
  76.0215 147833.4 9
  78.0102 65764.4 4
  78.9943 4474105.7 279
  86.0059 26765.3 1
  88.0215 1040097.9 64
  92.0259 104117 6
  93.01 1819306.9 113
  94.9714 54297.9 3
  97.0048 40726.5 2
  104.0164 128876.7 8
  109.0051 72832.1 4
  110.9664 604543.5 37
  119.9936 92812 5
  123.998 809595.7 50
  124.982 16006477.7 999
  127.0154 346063.3 21
  128.977 809557.5 50
  140.9589 36590.3 2
  142.9926 14233561.3 888
  144.9968 29159.8 1
  155.9702 165111.7 10
  156.954 1341374.4 83
  170.9698 164060.9 10
//