ACCESSION: MSBNK-Eawag-EQ01137104
RECORD_TITLE: Formothion; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-1900000000-6d0492b88b8f3e958725
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9948 C2H3S+ 1 58.995 -2.54
  60.0443 C2H6NO+ 1 60.0444 -1.75
  62.0185 C2H6S+ 1 62.0185 -0.36
  78.9943 CH4O2P+ 1 78.9943 -0.11
  88.0215 C3H6NS+ 1 88.0215 -0.37
  93.01 C2H6O2P+ 1 93.01 -0.14
  100.0393 C4H6NO2+ 1 100.0393 0.06
  110.9662 CH4O2PS+ 1 110.9664 -2.32
  115.0211 C5H7OS+ 2 115.0212 -0.72
  116.0162 C4H6NOS+ 1 116.0165 -1.84
  124.982 C2H6O2PS+ 1 124.9821 -0.12
  128.9767 CH6O3PS+ 1 128.977 -2.45
  142.9927 C2H8O3PS+ 1 142.9926 0.18
  156.9541 C2H6O2PS2+ 1 156.9541 0.1
  157.0083 C3H10O3PS+ 1 157.0083 0.45
  170.9699 C3H8O2PS2+ 1 170.9698 0.4
  183.0239 C5H12O3PS+ 1 183.0239 0.02
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.9948 30282.3 7
  60.0443 37528.6 8
  62.0185 68561.4 15
  78.9943 470681.2 109
  88.0215 129901.8 30
  93.01 337036.2 78
  100.0393 432120.4 100
  110.9662 59048.2 13
  115.0211 44886 10
  116.0162 102949.2 23
  124.982 4303817 999
  128.9767 53741.7 12
  142.9927 1948895.4 452
  156.9541 548350.9 127
  157.0083 265650.6 61
  170.9699 237044.5 55
  183.0239 25880.6 6
//