ACCESSION: MSBNK-UFZ-WANA001303B085PH
RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Dimethoate
CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₂NO₃PS₂
CH$EXACT_MASS: 228.999621874
CH$SMILES: CNC(=O)CSP(=S)(OC)OC
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.621 min

MS$FOCUSED_ION: BASE_PEAK 230.0075
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0069
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10259958
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 3.11.2

PK$SPLASH: splash10-006t-1900000000-bdd1b183f14807fcd502
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0104 C2H5S+ 1 61.0106 -4.54
  78.9941 CH4O2P+ 1 78.9943 -3.02
  88.0215 C3H6NS+ 1 88.0215 -0.66
  119.9934 C3H6NS2+ 1 119.9936 -1.8
  124.982 C2H6O2PS+ 1 124.9821 -0.26
  142.9926 C2H8O3PS+ 1 142.9926 -0.28
  156.9541 C2H6O2PS2+ 1 156.9541 -0.45
  157.0082 C3H10O3PS+ 1 157.0083 -0.69
  158.9703 C2H8O2PS2+ 1 158.9698 3.48
  170.9698 C3H8O2PS2+ 1 170.9698 0.1
  197.9807 C4H9NO2PS2+ 1 197.9807 0.28
  198.9647 C4H8O3PS2+ 1 198.9647 -0.07
  230.0068 C5H13NO3PS2+ 1 230.0069 -0.29
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  61.0104 10045.5 9
  78.9941 2868.1 2
  88.0215 305909.8 294
  119.9934 2246.9 2
  124.982 206344.2 198
  142.9926 103737.2 99
  156.9541 14529.5 13
  157.0082 2136.9 2
  158.9703 1740.6 1
  170.9698 496078.3 477
  197.9807 57637.1 55
  198.9647 1037498.2 999
  230.0068 137487.7 132
//