ACCESSION: MSBNK-Eawag-EQ01128806
RECORD_TITLE: Omethoate; 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 11288

CH$NAME: Omethoate
CH$NAME: 2-dimethoxyphosphorylsulfanyl-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₂NO₄PS
CH$EXACT_MASS: 213.0225
CH$SMILES: CNC(=O)CSP(=O)(OC)OC
CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)
CH$LINK: CAS 1113-02-6
CH$LINK: CHEBI 38730
CH$LINK: KEGG C18662
CH$LINK: PUBCHEM CID:14210
CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13574

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-239
AC$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 1.956 min

MS$FOCUSED_ION: BASE_PEAK 214.0296
MS$FOCUSED_ION: PRECURSOR_M/Z 214.0297
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$SPLASH: splash10-00b9-1900000000-287d3676ee5708c21c06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0107 C2H5S+ 1 61.0106 0.47
  62.0185 C2H6S+ 1 62.0185 0.25
  72.0445 C3H6NO+ 1 72.0444 1.78
  76.0215 C2H6NS+ 1 76.0215 -0.88
  78.9943 CH4O2P+ 1 78.9943 -0.04
  104.0165 C3H6NOS+ 1 104.0165 -0.09
  109.0049 C2H6O3P+ 1 109.0049 -0.22
  111.0207 C2H8O3P+ 1 111.0206 1.43
  124.9821 C2H6O2PS+ 1 124.9821 -0.03
  127.0155 C2H8O4P+ 1 127.0155 0.05
  142.9926 C2H8O3PS+ 1 142.9926 0.13
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.0107 2357754 48
  62.0185 1330560.2 27
  72.0445 1917775.6 39
  76.0215 3914970 79
  78.9943 18296024 372
  104.0165 1982210 40
  109.0049 25629258 522
  111.0207 443510 9
  124.9821 40554064 826
  127.0155 49003040 999
  142.9926 10894630 222
//