ACCESSION: MSBNK-Eawag-EQ01137103
RECORD_TITLE: Formothion; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11371

CH$NAME: Formothion
CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-formyl-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₂NO₄PS₂
CH$EXACT_MASS: 256.9945
CH$SMILES: CN(C=O)C(=O)CSP(=S)(OC)OC
CH$IUPAC: InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3
CH$LINK: CAS 2540-82-1
CH$LINK: CHEBI 82126
CH$LINK: KEGG C18988
CH$LINK: PUBCHEM CID:17345
CH$LINK: INCHIKEY AIKKULXCBHRFOS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16412

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-284
AC$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 5.214 min

MS$FOCUSED_ION: BASE_PEAK 198.9647
MS$FOCUSED_ION: PRECURSOR_M/Z 258.0018
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-00di-0900000000-b4320ab757f4d1d17d1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 0.31
  60.0444 C2H6NO+ 1 60.0444 -0.42
  62.0184 C2H6S+ 1 62.0185 -1.47
  78.9943 CH4O2P+ 1 78.9943 -0.69
  88.0215 C3H6NS+ 1 88.0215 -0.28
  93.0101 C2H6O2P+ 1 93.01 1.1
  100.0393 C4H6NO2+ 1 100.0393 -0.02
  110.9668 CH4O2PS+ 1 110.9664 3.8
  116.0165 C4H6NOS+ 1 116.0165 0.2
  124.982 C2H6O2PS+ 1 124.9821 -0.24
  128.977 CH6O3PS+ 1 128.977 -0.08
  142.9926 C2H8O3PS+ 1 142.9926 -0.03
  156.9541 C2H6O2PS2+ 1 156.9541 -0.1
  157.0082 C3H10O3PS+ 1 157.0083 -0.81
  170.9698 C3H8O2PS2+ 1 170.9698 -0.05
  183.0233 C5H12O3PS+ 1 183.0239 -3.56
  184.9492 C3H6O3PS2+ 1 184.949 0.63
  198.9645 C4H8O3PS2+ 1 198.9647 -0.8
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.995 34554.3 7
  60.0444 37631.7 7
  62.0184 29529.7 6
  78.9943 143227.8 29
  88.0215 189912 39
  93.0101 96183.1 19
  100.0393 1017949.1 210
  110.9668 37223 7
  116.0165 276749.5 57
  124.982 4837044 999
  128.977 12314.5 2
  142.9926 2209186 456
  156.9541 957072.9 197
  157.0082 263271.9 54
  170.9698 1899241.1 392
  183.0233 30659.4 6
  184.9492 43380.6 8
  198.9645 196109 40
//