ACCESSION: MSBNK-Eawag-EQ01128007
RECORD_TITLE: Methamidophos; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0005-9000000000-82dbafa0d43a825589c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.9793 CHS+ 1 44.9793 -0.51
  45.9841 HNP+ 1 45.9841 0.58
  46.9681 OP+ 1 46.9681 -0.23
  46.995 CH3S+ 1 46.995 -0.61
  62.0185 C2H6S+ 1 62.0185 -0.12
  63.9947 H3NOP+ 1 63.9947 -0.14
  64.9787 H2O2P+ 1 64.9787 0.1
  78.9943 CH4O2P+ 1 78.9943 -0.23
  79.9897 H3NO2P+ 1 79.9896 1.36
  94.0052 CH5NO2P+ 1 94.0052 -0.29
  109.9824 CH5NOPS+ 1 109.9824 -0.18
  124.9823 C2H6O2PS+ 1 124.9821 1.8
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  44.9793 1376440.1 256
  45.9841 127849.1 23
  46.9681 877860.5 163
  46.995 5352056.5 999
  62.0185 289897.9 54
  63.9947 2755469 514
  64.9787 151871.2 28
  78.9943 2247545.2 419
  79.9897 84761 15
  94.0052 2789358.5 520
  109.9824 305875.6 57
  124.9823 318270.1 59
//