ACCESSION: MSBNK-Athens_Univ-AU302701
RECORD_TITLE: Omethoate; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 3.222 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$FOCUSED_ION: BASE_PEAK 214.0313
MS$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$SPLASH: splash10-03e9-0960000000-7f8362526c94ff4ce352
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9822 C2H6O2PS+ 1 124.9821 0.88
  142.9929 C2H8O3PS+ 2 142.9926 1.61
  154.9929 C3H8O3PS+ 1 154.9926 1.8
  173.0036 C3H10O4PS+ 1 173.0032 2.09
  182.0039 C4H9NO3PS+ 1 182.0035 2.27
  182.9882 C4H8O4PS+ 1 182.9875 3.57
  183.9911 C3[13]CH8O4PS+ 1 183.9914 -1.91
  184.9843 C4H8O4P[34]S+ 1 184.9839 2.27
  196.02 C5H11NO3PS+ 1 196.0192 4.43
  197.0228 C4[13]CH11NO3PS+ 1 197.0231 -1.63
  198.0158 C5H11NO3P[34]S+ 1 198.0155 1.4
  214.0307 C5H13NO4PS+ 1 214.0297 4.52
  215.0332 C4[13]CH13NO4PS+ 1 215.0336 -1.99
  216.0269 C5H13NO4P[34]S+ 1 216.0261 3.77
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  124.9822 59184 35
  142.9929 158896 95
  154.9929 225720 135
  173.0036 16160 9
  182.0039 24848 14
  182.9882 1588140 951
  183.9911 56404 33
  184.9843 42660 25
  196.02 308960 185
  197.0228 17064 10
  198.0158 9976 5
  214.0307 1667548 999
  215.0332 70196 42
  216.0269 45884 27
//