ACCESSION: MSBNK-Eawag-EA276107
RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-006x-4900000000-fcdb9f8918e1f2835102
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9949 C2H3S+ 1 58.995 -0.97
  59.9997 CH3NP+ 2 59.9998 -0.7
  61.0106 C2H5S+ 1 61.0106 -0.12
  62.0185 C2H6S+ 1 62.0185 0.12
  62.9453 PS+ 1 62.9453 1.05
  62.9994 CH4OP+ 1 62.9994 -1.08
  76.0215 C2H6NS+ 1 76.0215 -0.22
  78.0104 CH5NOP+ 1 78.0103 1.45
  78.9943 CH4O2P+ 1 78.9943 0.1
  88.0216 C3H6NS+ 1 88.0215 0.27
  92.0261 C2H7NOP+ 1 92.026 1.01
  93.01 C2H6O2P+ 1 93.01 0.3
  94.9714 CH4OPS+ 1 94.9715 -0.83
  97.0051 CH6O3P+ 1 97.0049 2.09
  104.0163 C3H6NOS+ 1 104.0165 -1.84
  109.005 C2H6O3P+ 1 109.0049 0.58
  110.9665 CH4O2PS+ 1 110.9664 0.6
  111.0206 C2H8O3P+ 1 111.0206 0.03
  119.9937 C3H6NS2+ 1 119.9936 1.02
  123.9981 C2H7NOPS+ 1 123.998 0.1
  124.982 C2H6O2PS+ 1 124.9821 -0.35
  127.0156 C2H8O4P+ 1 127.0155 0.62
  128.977 CH6O3PS+ 1 128.977 0.09
  142.9926 C2H8O3PS+ 1 142.9926 -0.41
  155.9697 C2H7NOPS2+ 1 155.9701 -2.81
  156.954 C2H6O2PS2+ 1 156.9541 -0.54
  170.9696 C3H8O2PS2+ 1 170.9698 -1.08
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.9949 117369.2 10
  59.9997 73620.4 6
  61.0106 152031.9 13
  62.0185 474192.4 42
  62.9453 38213.1 3
  62.9994 288157.2 26
  76.0215 158005.9 14
  78.0104 124657.2 11
  78.9943 6617174.2 598
  88.0216 594030.5 53
  92.0261 195126.7 17
  93.01 3097957.5 280
  94.9714 113807.8 10
  97.0051 141546.2 12
  104.0163 99189.6 8
  109.005 62147.4 5
  110.9665 588142.2 53
  111.0206 135443 12
  119.9937 48453.7 4
  123.9981 769933.2 69
  124.982 11038189.4 999
  127.0156 364057.5 32
  128.977 840338.6 76
  142.9926 10234355.8 926
  155.9697 55401.5 5
  156.954 544644.5 49
  170.9696 47103.4 4
//