ACCESSION: MSBNK-Eawag-EQ01128803
RECORD_TITLE: Omethoate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0fk9-1900000000-79ce7110c88c8f6dfc68
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0106 C2H5S+ 1 61.0106 -0.03
  72.0444 C3H6NO+ 1 72.0444 0.09
  76.0214 C2H6NS+ 1 76.0215 -1.98
  88.0213 C3H6NS+ 1 88.0215 -2.29
  104.0166 C3H6NOS+ 1 104.0165 1.16
  109.0049 C2H6O3P+ 1 109.0049 -0.29
  111.0202 C2H8O3P+ 1 111.0206 -3.52
  124.9821 C2H6O2PS+ 1 124.9821 0.03
  127.0154 C2H8O4P+ 1 127.0155 -0.62
  142.9927 C2H8O3PS+ 1 142.9926 0.34
  154.9926 C3H8O3PS+ 1 154.9926 0.07
  182.0032 C4H9NO3PS+ 1 182.0035 -1.81
  182.9876 C4H8O4PS+ 1 182.9875 0.32
  196.0192 C5H11NO3PS+ 1 196.0192 -0.1
  214.0298 C5H13NO4PS+ 1 214.0297 0.27
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  61.0106 14510740 306
  72.0444 2875145.5 60
  76.0214 565640.3 11
  88.0213 1497582.9 31
  104.0166 4499850 95
  109.0049 4405008.5 93
  111.0202 529220.3 11
  124.9821 47242808 999
  127.0154 7505824 158
  142.9927 22831304 482
  154.9926 45596312 964
  182.0032 1223210.1 25
  182.9876 16157371 341
  196.0192 5559433 117
  214.0298 836440.4 17
//