ACCESSION: MSBNK-Eawag-EA276103
RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-1f764d5f5529f83dac07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9948 C2H3S+ 1 58.995 -3.35
  61.0107 C2H5S+ 1 61.0106 0.2
  78.9943 CH4O2P+ 1 78.9943 0.1
  88.0215 C3H6NS+ 1 88.0215 -0.3
  93.0099 C2H6O2P+ 1 93.01 -0.99
  104.0162 C3H6NOS+ 1 104.0165 -2.7
  109.0045 C2H6O3P+ 1 109.0049 -3.46
  110.9665 CH4O2PS+ 1 110.9664 0.69
  119.9938 C3H6NS2+ 1 119.9936 1.19
  123.9978 C2H7NOPS+ 1 123.998 -1.84
  124.982 C2H6O2PS+ 1 124.9821 -0.43
  127.0153 C2H8O4P+ 1 127.0155 -1.67
  128.9768 CH6O3PS+ 1 128.977 -1.15
  140.9593 C2H6OPS2+ 1 140.9592 0.57
  142.9926 C2H8O3PS+ 1 142.9926 -0.48
  155.9698 C2H7NOPS2+ 1 155.9701 -1.98
  156.9542 C2H6O2PS2+ 1 156.9541 0.16
  158.9697 C2H8O2PS2+ 1 158.9698 -0.34
  169.9868 C5H3N2O3P+ 1 169.9876 -4.41
  170.9697 C3H8O2PS2+ 1 170.9698 -0.38
  197.9807 C4H9NO2PS2+ 1 197.9807 -0.12
  198.9646 C4H8O3PS2+ 1 198.9647 -0.35
  230.0068 C5H13NO3PS2+ 1 230.0069 -0.47
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.9948 34553.6 1
  61.0107 389991.6 14
  78.9943 269195.9 10
  88.0215 7674815.7 292
  93.0099 113703.8 4
  104.0162 104998.8 4
  109.0045 93799.6 3
  110.9665 235671 8
  119.9938 362828.1 13
  123.9978 174887.5 6
  124.982 17649769.5 673
  127.0153 110435 4
  128.9768 85021.2 3
  140.9593 139246.3 5
  142.9926 11240360 429
  155.9698 169986.9 6
  156.9542 1830121.8 69
  158.9697 257214.3 9
  169.9868 76852 2
  170.9697 26170923.7 999
  197.9807 2270019.3 86
  198.9646 21306196.4 813
  230.0068 433810.3 16
//