ACCESSION: MSBNK-Eawag-EQ01137107
RECORD_TITLE: Formothion; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-004i-9100000000-389a00490aa67be566e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 0.31
  59.0491 C3H7O+ 1 59.0491 -0.95
  62.0185 C2H6S+ 1 62.0185 0.56
  62.9994 CH4OP+ 1 62.9994 -0.95
  64.9786 H2O2P+ 1 64.9787 -1.8
  78.9944 CH4O2P+ 1 78.9943 0.18
  81.0101 CH6O2P+ 1 81.01 1.67
  93.0099 C2H6O2P+ 1 93.01 -1.04
  124.9821 C2H6O2PS+ 1 124.9821 0.55
  128.977 CH6O3PS+ 1 128.977 -0.08
  142.9926 C2H8O3PS+ 1 142.9926 -0.14
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.995 18665.3 21
  59.0491 15935.4 18
  62.0185 111594.9 126
  62.9994 245752.6 279
  64.9786 12635.3 14
  78.9944 878956.1 999
  81.0101 20139.2 22
  93.0099 246383.3 280
  124.9821 196612.3 223
  128.977 29568.4 33
  142.9926 117940.6 134
//