ACCESSION: MSBNK-Eawag-EA276106
RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 7500
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$SPLASH: splash10-006x-2900000000-8c48932ee744d594a8df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9951 C2H3S+ 1 58.995 1.4
  61.0107 C2H5S+ 1 61.0106 1.02
  62.0185 C2H6S+ 1 62.0185 -0.2
  62.9994 CH4OP+ 1 62.9994 0.03
  76.0216 C2H6NS+ 1 76.0215 1.36
  78.0104 CH5NOP+ 2 78.0103 0.3
  78.9944 CH4O2P+ 1 78.9943 0.22
  86.0061 C3H4NS+ 1 86.0059 2.37
  88.0216 C3H6NS+ 1 88.0215 0.27
  92.026 C2H7NOP+ 1 92.026 0.03
  93.0101 C2H6O2P+ 1 93.01 0.62
  94.9718 CH4OPS+ 1 94.9715 2.65
  97.0049 CH6O3P+ 1 97.0049 -0.18
  104.0166 C3H6NOS+ 1 104.0165 1.24
  109.0048 C2H6O3P+ 1 109.0049 -1.17
  110.9665 CH4O2PS+ 1 110.9664 0.69
  111.0204 C2H8O3P+ 1 111.0206 -1.42
  119.9938 C3H6NS2+ 1 119.9936 1.6
  123.9981 C2H7NOPS+ 1 123.998 0.66
  124.982 C2H6O2PS+ 1 124.9821 -0.19
  127.0156 C2H8O4P+ 1 127.0155 0.77
  128.977 CH6O3PS+ 1 128.977 -0.06
  142.9926 C2H8O3PS+ 1 142.9926 -0.2
  155.97 C2H7NOPS2+ 1 155.9701 -0.57
  156.9541 C2H6O2PS2+ 1 156.9541 -0.22
  170.9702 C3H8O2PS2+ 1 170.9698 2.72
  230.007 C5H13NO3PS2+ 1 230.0069 0.62
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.9951 86529.6 4
  61.0107 231044.3 11
  62.0185 370639.4 18
  62.9994 195374.1 9
  76.0216 219800.1 10
  78.0104 48765.7 2
  78.9944 5716424.7 278
  86.0061 57494.9 2
  88.0216 1335731.5 64
  92.026 139574.8 6
  93.0101 2695586.5 131
  94.9718 62216.4 3
  97.0049 75570.8 3
  104.0166 228651.2 11
  109.0048 115944 5
  110.9665 850569.9 41
  111.0204 49136.3 2
  119.9938 115926.5 5
  123.9981 970823.7 47
  124.982 20541510.8 999
  127.0156 498568.9 24
  128.977 1039107.2 50
  142.9926 18010846.5 875
  155.97 253703 12
  156.9541 1793397.6 87
  170.9702 311630 15
  230.007 39401.7 1
//