ACCESSION: MSBNK-Eawag-EA276109
RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-a294b88960e7fdc930ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0106 C2H5S+ 1 61.0106 -0.12
  78.9943 CH4O2P+ 1 78.9943 -0.03
  88.0216 C3H6NS+ 1 88.0215 0.15
  93.01 C2H6O2P+ 1 93.01 -0.46
  104.0165 C3H6NOS+ 1 104.0165 -0.01
  109.0051 C2H6O3P+ 1 109.0049 1.95
  110.9663 CH4O2PS+ 1 110.9664 -1.47
  119.9936 C3H6NS2+ 1 119.9936 0.19
  123.9981 C2H7NOPS+ 1 123.998 0.42
  124.9821 C2H6O2PS+ 1 124.9821 0.21
  127.0155 C2H8O4P+ 1 127.0155 -0.09
  128.9771 CH6O3PS+ 1 128.977 0.71
  140.9593 C2H6OPS2+ 1 140.9592 0.43
  142.9926 C2H8O3PS+ 1 142.9926 0.01
  155.9702 C2H7NOPS2+ 1 155.9701 0.78
  156.9541 C2H6O2PS2+ 1 156.9541 -0.09
  158.9699 C2H8O2PS2+ 1 158.9698 0.85
  169.9855 C3H9NOPS2+ 1 169.9858 -1.41
  170.9698 C3H8O2PS2+ 1 170.9698 0.21
  197.9808 C4H9NO2PS2+ 1 197.9807 0.34
  198.9647 C4H8O3PS2+ 1 198.9647 0.15
  230.0065 C5H13NO3PS2+ 1 230.0069 -1.6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  61.0106 353644.2 15
  78.9943 225256.9 10
  88.0216 6426776.8 288
  93.01 93016.7 4
  104.0165 96023.2 4
  109.0051 45211.9 2
  110.9663 126234.2 5
  119.9936 320899.8 14
  123.9981 147395.9 6
  124.9821 14791569.7 664
  127.0155 83903.8 3
  128.9771 61942.8 2
  140.9593 98031.1 4
  142.9926 9706703.3 436
  155.9702 141505.3 6
  156.9541 1466278.4 65
  158.9699 190137.1 8
  169.9855 36333.5 1
  170.9698 22221052.7 999
  197.9808 1823723.9 81
  198.9647 17692994.2 795
  230.0065 369723.2 16
//