ACCESSION: MSBNK-Athens_Univ-AU302708
RECORD_TITLE: Omethoate; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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: 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.066 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 214.0287
MS$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$SPLASH: splash10-0fkc-0900000000-78d6dcecdd1d25a25c5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.981 C2H6O2PS+ 2 124.9821 -8.34
  125.9864 C5H3O2P+ 2 125.9865 -0.62
  126.9801 C4H2NO2P+ 1 126.9818 -12.8
  127.0136 C2H8O4P+ 1 127.0155 -14.96
  142.9911 C2H8O3PS+ 2 142.9926 -11.01
  144.9891 C5H6OPS+ 2 144.9871 13.35
  154.9912 C3H8O3PS+ 1 154.9926 -9.28
  172.9999 C3H10O4PS+ 1 173.0032 -18.9
  182.0011 C4H9NO3PS+ 1 182.0035 -13.2
  182.9864 C4H8O4PS+ 1 182.9875 -6.4
  196.0192 C5H11NO3PS+ 1 196.0192 -0.01
  214.0285 C5H13NO4PS+ 1 214.0297 -5.72
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  124.981 9304 999
  125.9864 344 36
  126.9801 300 32
  127.0136 328 35
  142.9911 8464 908
  144.9891 352 37
  154.9912 7400 794
  172.9999 528 56
  182.0011 512 54
  182.9864 3552 381
  196.0192 1356 145
  214.0285 360 38
//