ACCESSION: MSBNK-Eawag-EQ01128003
RECORD_TITLE: Methamidophos; 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 11280

CH$NAME: Methamidophos
CH$NAME: [amino(methylsulfanyl)phosphoryl]oxymethane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂H₈NO₂PS
CH$EXACT_MASS: 141.0013
CH$SMILES: COP(=O)(N)SC
CH$IUPAC: InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)
CH$LINK: CAS 65960-97-6
CH$LINK: CHEBI 38721
CH$LINK: KEGG C18667
CH$LINK: PUBCHEM CID:4096
CH$LINK: INCHIKEY NNKVPIKMPCQWCG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3954

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-166
AC$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 1.413 min

MS$FOCUSED_ION: BASE_PEAK 142.0086
MS$FOCUSED_ION: PRECURSOR_M/Z 142.0086
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$SPLASH: splash10-0006-8900000000-3584cb7d8d1ad053b2da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.9949 CH3S+ 1 46.995 -1.26
  62.0186 C2H6S+ 1 62.0185 1.79
  78.9943 CH4O2P+ 1 78.9943 -0.42
  94.0052 CH5NO2P+ 1 94.0052 -0.29
  109.9824 CH5NOPS+ 1 109.9824 0.17
  124.982 C2H6O2PS+ 1 124.9821 -0.21
  142.0086 C2H9NO2PS+ 1 142.0086 0.07
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  46.9949 135644.5 6
  62.0186 108680.8 5
  78.9943 377447.3 18
  94.0052 20111598 999
  109.9824 2031518.2 100
  124.982 12908207 641
  142.0086 7927538 393
//