ACCESSION: MSBNK-Eawag-EA276105
RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00dl-1900000000-37a6939e0cd813db9187
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0106 C2H5S+ 1 61.0106 -0.29
  62.0184 C2H6S+ 1 62.0185 -1.01
  62.9995 CH4OP+ 1 62.9994 0.99
  76.0216 C2H6NS+ 1 76.0215 0.18
  78.9944 CH4O2P+ 1 78.9943 0.22
  88.0216 C3H6NS+ 1 88.0215 0.04
  92.0263 C2H7NOP+ 1 92.026 2.97
  93.01 C2H6O2P+ 1 93.01 0.51
  104.0162 C3H6NOS+ 1 104.0165 -2.22
  109.005 C2H6O3P+ 1 109.0049 1.04
  110.9665 CH4O2PS+ 1 110.9664 0.42
  119.9938 C3H6NS2+ 1 119.9936 1.44
  123.998 C2H7NOPS+ 1 123.998 -0.14
  124.982 C2H6O2PS+ 1 124.9821 -0.19
  127.0155 C2H8O4P+ 1 127.0155 -0.17
  128.977 CH6O3PS+ 1 128.977 -0.06
  140.9597 C2H6OPS2+ 1 140.9592 3.69
  142.9926 C2H8O3PS+ 1 142.9926 -0.41
  144.9968 H7N3O2S2+ 1 144.9974 -4.07
  155.97 C2H7NOPS2+ 1 155.9701 -0.76
  156.9541 C2H6O2PS2+ 1 156.9541 -0.41
  170.9699 C3H8O2PS2+ 1 170.9698 0.68
  198.965 C4H8O3PS2+ 1 198.9647 1.66
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  61.0106 395594.6 12
  62.0184 264805.9 8
  62.9995 62152.5 2
  76.0216 167092.7 5
  78.9944 3420969.7 110
  88.0216 3125004.1 101
  92.0263 70856.6 2
  93.01 1461227.2 47
  104.0162 304660.3 9
  109.005 174934.3 5
  110.9665 897533.9 29
  119.9938 294311.9 9
  123.998 1264700.8 40
  124.982 30848389.2 999
  127.0155 497740.1 16
  128.977 897163.9 29
  140.9597 73339.5 2
  142.9926 26228026.1 849
  144.9968 59284.5 1
  155.97 610279.8 19
  156.9541 4053067.5 131
  170.9699 2376795.3 76
  198.965 156326.7 5
//