ACCESSION: MSBNK-Eawag-EQ01128006
RECORD_TITLE: Methamidophos; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-9100000000-262a76f3823f849990e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.9794 CHS+ 1 44.9793 0.09
  46.9681 OP+ 1 46.9681 0.18
  46.995 CH3S+ 1 46.995 -0.37
  62.0185 C2H6S+ 1 62.0185 -0.18
  63.9946 H3NOP+ 1 63.9947 -0.44
  64.9786 H2O2P+ 1 64.9787 -0.84
  78.9943 CH4O2P+ 1 78.9943 -0.23
  94.0052 CH5NO2P+ 1 94.0052 -0.29
  109.9824 CH5NOPS+ 1 109.9824 -0.04
  124.982 C2H6O2PS+ 1 124.9821 -0.7
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  44.9794 632775.5 55
  46.9681 313447.7 27
  46.995 4664584 411
  62.0185 612745.4 53
  63.9946 2493077.5 219
  64.9786 82691.6 7
  78.9943 3912151.2 344
  94.0052 11336683 999
  109.9824 1212822.8 106
  124.982 3154262 277
//