ACCESSION: MSBNK-Athens_Univ-AU302702
RECORD_TITLE: Omethoate; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 3.248 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$FOCUSED_ION: BASE_PEAK 214.0312
MS$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$SPLASH: splash10-0fkc-0900000000-c756cb763a48f9dc7e47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0052 C2H6O3P+ 2 109.0049 2.84
  124.9823 C2H6O2PS+ 1 124.9821 2.15
  125.9848 C[13]CH6O2PS+ 1 125.986 -9.48
  126.9779 C2H6O2P[34]S+ 1 126.9784 -4.14
  127.0155 C2H8O4P+ 2 127.0155 0.35
  140.9771 C2H6O3PS+ 3 140.977 0.83
  142.993 C2H8O3PS+ 2 142.9926 2.52
  144.9888 C5H6NP[34]S+ 1 144.9917 -19.72
  150.0322 C4H9NO3P+ 3 150.0315 5.13
  154.9931 C3H8O3PS+ 1 154.9926 3.05
  155.9958 C2[13]CH8O3PS+ 1 155.9965 -4.43
  156.9889 C3H8O3P[34]S+ 1 156.989 -0.5
  173.0036 C3H10O4PS+ 1 173.0032 2.41
  182.0039 C4H9NO3PS+ 1 182.0035 2.25
  182.9883 C4H8O4PS+ 1 182.9875 3.94
  183.9908 C3[13]CH8O4PS+ 1 183.9914 -3.27
  184.9847 C4H8O4P[34]S+ 1 184.9839 4.63
  196.0197 C5H11NO3PS+ 1 196.0192 2.58
  197.0228 C4[13]CH11NO3PS+ 1 197.0231 -1.31
  214.0303 C5H13NO4PS+ 1 214.0297 2.72
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  109.0052 4784 5
  124.9823 814016 999
  125.9848 16372 20
  126.9779 23960 29
  127.0155 12892 15
  140.9771 4704 5
  142.993 478264 586
  144.9888 18884 23
  150.0322 4192 5
  154.9931 652088 800
  155.9958 17812 21
  156.9889 19568 24
  173.0036 29728 36
  182.0039 18608 22
  182.9883 220704 270
  183.9908 10312 12
  184.9847 9036 11
  196.0197 78444 96
  197.0228 5268 6
  214.0303 14692 18
//