ACCESSION: MSBNK-Eawag-EQ01137105
RECORD_TITLE: Formothion; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00dl-3900000000-bb53d9f62c9f70c92ea3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9948 C2H3S+ 1 58.995 -2.99
  62.0184 C2H6S+ 1 62.0185 -0.98
  62.9993 CH4OP+ 1 62.9994 -2.52
  78.9943 CH4O2P+ 1 78.9943 -0.79
  88.0217 C3H6NS+ 1 88.0215 1.88
  93.0099 C2H6O2P+ 1 93.01 -0.87
  100.0392 C4H6NO2+ 1 100.0393 -0.78
  110.9661 CH4O2PS+ 1 110.9664 -2.8
  116.0164 C4H6NOS+ 1 116.0165 -0.66
  124.982 C2H6O2PS+ 1 124.9821 -0.61
  127.0151 C2H8O4P+ 1 127.0155 -3.11
  128.9768 CH6O3PS+ 1 128.977 -1.74
  142.9926 C2H8O3PS+ 1 142.9926 -0.46
  156.954 C2H6O2PS2+ 1 156.9541 -0.68
  157.0083 C3H10O3PS+ 1 157.0083 0.45
  170.9696 C3H8O2PS2+ 1 170.9698 -1.12
  183.0232 C5H12O3PS+ 1 183.0239 -4.06
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.9948 16068.9 5
  62.0184 137653.7 50
  62.9993 51463.5 18
  78.9943 930381.2 339
  88.0217 76072.1 27
  93.0099 536505.6 195
  100.0392 156144.5 56
  110.9661 103833.8 37
  116.0164 33010.9 12
  124.982 2740967 999
  127.0151 24422.5 8
  128.9768 81541.5 29
  142.9926 1353638.4 493
  156.954 198011.8 72
  157.0083 160374.5 58
  170.9696 15091.4 5
  183.0232 15859.3 5
//