ACCESSION: MSBNK-Eawag-EA276111
RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00dl-1900000000-fa1a66428b8da9e5b786
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9949 C2H3S+ 1 58.995 -1.65
  61.0106 C2H5S+ 1 61.0106 -0.45
  62.0185 C2H6S+ 1 62.0185 -0.2
  62.9995 CH4OP+ 1 62.9994 0.99
  72.0442 C3H6NO+ 1 72.0444 -2.09
  76.0216 C2H6NS+ 1 76.0215 0.31
  78.9943 CH4O2P+ 1 78.9943 0.1
  86.0058 C3H4NS+ 1 86.0059 -0.54
  88.0215 C3H6NS+ 1 88.0215 -0.08
  92.026 C2H7NOP+ 1 92.026 -0.07
  93.01 C2H6O2P+ 1 93.01 0.51
  94.9719 CH4OPS+ 1 94.9715 4.12
  104.0165 C3H6NOS+ 1 104.0165 0.66
  109.005 C2H6O3P+ 1 109.0049 0.49
  110.9664 CH4O2PS+ 1 110.9664 -0.12
  119.9937 C3H6NS2+ 1 119.9936 0.52
  123.9981 C2H7NOPS+ 1 123.998 0.34
  124.9821 C2H6O2PS+ 1 124.9821 0.21
  127.0154 C2H8O4P+ 1 127.0155 -0.25
  128.977 CH6O3PS+ 1 128.977 0.25
  140.9593 C2H6OPS2+ 1 140.9592 0.57
  142.9926 C2H8O3PS+ 1 142.9926 -0.06
  144.997 H7N3O2S2+ 1 144.9974 -2.69
  155.9701 C2H7NOPS2+ 1 155.9701 0.2
  156.9541 C2H6O2PS2+ 1 156.9541 -0.09
  170.9698 C3H8O2PS2+ 1 170.9698 0.09
  197.9802 C4H9NO2PS2+ 1 197.9807 -2.54
  230.0063 C5H13NO3PS2+ 1 230.0069 -2.56
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  58.9949 35929 1
  61.0106 238608.1 9
  62.0185 171281 6
  62.9995 46759.2 1
  72.0442 30174.5 1
  76.0216 82535.7 3
  78.9943 2495802.5 100
  86.0058 25544.4 1
  88.0215 2150037.6 86
  92.026 34100.4 1
  93.01 1009435.6 40
  94.9719 31253.1 1
  104.0165 227967.2 9
  109.005 179612.1 7
  110.9664 638271.7 25
  119.9937 272687.4 10
  123.9981 826142.1 33
  124.9821 24848465 999
  127.0154 421103.1 16
  128.977 668221 26
  140.9593 60164.6 2
  142.9926 20710345.3 832
  144.997 42174.4 1
  155.9701 416919.1 16
  156.9541 3139552.4 126
  170.9698 1917261.6 77
  197.9802 33147.5 1
  230.0063 42888.1 1
//