ACCESSION: MSBNK-Eawag-EQ01128802
RECORD_TITLE: Omethoate; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-001i-0910000000-1a7a20f52d97f8889745
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0106 C2H5S+ 1 61.0106 -0.4
  72.0442 C3H6NO+ 1 72.0444 -2.66
  88.0216 C3H6NS+ 1 88.0215 0.65
  104.0166 C3H6NOS+ 1 104.0165 1.45
  124.982 C2H6O2PS+ 1 124.9821 -0.64
  142.9926 C2H8O3PS+ 1 142.9926 0.02
  154.9926 C3H8O3PS+ 1 154.9926 -0.22
  182.0033 C4H9NO3PS+ 1 182.0035 -1.31
  182.9875 C4H8O4PS+ 1 182.9875 -0.1
  196.0192 C5H11NO3PS+ 1 196.0192 0.13
  214.0299 C5H13NO4PS+ 1 214.0297 0.69
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.0106 9451796 114
  72.0442 1165107.4 14
  88.0216 2203278.2 26
  104.0166 1645372.4 19
  124.982 9306314 112
  142.9926 14658426 177
  154.9926 40929864 496
  182.0033 1798925.1 21
  182.9875 82350240 999
  196.0192 21847320 265
  214.0299 19973100 242
//