ACCESSION: MSBNK-Eawag-EA276113
RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0096-4900000000-72a80042c21e87af5a10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 0.04
  59.9997 CH3NP+ 2 59.9998 -1.2
  61.0106 C2H5S+ 1 61.0106 -0.94
  62.0184 C2H6S+ 1 62.0185 -0.53
  62.9452 PS+ 1 62.9453 -1.02
  62.9994 CH4OP+ 1 62.9994 -1.08
  72.0442 C3H6NO+ 1 72.0444 -3.06
  76.0215 C2H6NS+ 1 76.0215 -0.35
  78.0103 CH5NOP+ 2 78.0103 -0.73
  78.9943 CH4O2P+ 1 78.9943 -0.41
  88.0215 C3H6NS+ 1 88.0215 -0.98
  92.0259 C2H7NOP+ 1 92.026 -0.51
  93.0099 C2H6O2P+ 1 93.01 -0.56
  94.9716 CH4OPS+ 1 94.9715 0.75
  97.005 CH6O3P+ 1 97.0049 1.27
  104.0163 C3H6NOS+ 1 104.0165 -1.55
  109.0047 C2H6O3P+ 1 109.0049 -1.9
  110.9663 CH4O2PS+ 1 110.9664 -1.02
  111.0206 C2H8O3P+ 1 111.0206 0.03
  119.9935 C3H6NS2+ 1 119.9936 -0.98
  123.998 C2H7NOPS+ 1 123.998 -0.55
  124.982 C2H6O2PS+ 1 124.9821 -0.67
  127.0154 C2H8O4P+ 1 127.0155 -0.72
  128.9769 CH6O3PS+ 1 128.977 -0.45
  142.9925 C2H8O3PS+ 1 142.9926 -0.76
  155.9701 C2H7NOPS2+ 1 155.9701 -0.06
  156.954 C2H6O2PS2+ 1 156.9541 -0.6
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.995 86817.2 10
  59.9997 48116.7 5
  61.0106 98309.2 11
  62.0184 346819.3 41
  62.9452 22564.2 2
  62.9994 245751 29
  72.0442 26239.1 3
  76.0215 127418.8 15
  78.0103 104231.7 12
  78.9943 5047019.3 597
  88.0215 427906.1 50
  92.0259 121700.4 14
  93.0099 2164461.3 256
  94.9716 66175.7 7
  97.005 55764.5 6
  104.0163 40912.5 4
  109.0047 49218.3 5
  110.9663 405940.7 48
  111.0206 104432.5 12
  119.9935 34619.7 4
  123.998 470633.3 55
  124.982 8443915.5 999
  127.0154 248711.5 29
  128.9769 651874.1 77
  142.9925 7639477.6 903
  155.9701 60854.8 7
  156.954 375183.8 44
//