ACCESSION: MSBNK-Athens_Univ-AU302703
RECORD_TITLE: Omethoate; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3027

CH$NAME: Omethoate
CH$NAME: 2-dimethoxyphosphorylsulfanyl-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₂NO₄PS
CH$EXACT_MASS: 213.0224655
CH$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$LINK: CHEMSPIDER 13574
CH$LINK: COMPTOX DTXSID4037580

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.257 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 214.0319
MS$FOCUSED_ION: PRECURSOR_M/Z 214.0297
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-00di-0900000000-e88830060410dc85d3d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0054 C2H6O3P+ 2 109.0049 4.6
  124.9826 C2H6O2PS+ 1 124.9821 4.42
  125.9851 C[13]CH6O2PS+ 1 125.986 -6.94
  126.9783 C2H6O2P[34]S+ 1 126.9784 -0.88
  127.0159 C2H8O4P+ 2 127.0155 3.74
  142.9932 C2H8O3PS+ 2 142.9926 4.25
  144.9891 C5H6NP[34]S+ 1 144.9917 -17.83
  154.9931 C3H8O3PS+ 1 154.9926 2.92
  182.9875 C4H8O4PS+ 1 182.9875 -0.43
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  109.0054 10464 21
  124.9826 480692 999
  125.9851 11564 24
  126.9783 18388 38
  127.0159 16160 33
  142.9932 184476 383
  144.9891 7596 15
  154.9931 46452 96
  182.9875 2832 5
//