ACCESSION: MSBNK-Athens_Univ-AU311101
RECORD_TITLE: Acephate; 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 3111

CH$NAME: Acephate
CH$NAME: N-[methoxy(methylsulfanyl)phosphoryl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₁₀NO₃PS
CH$EXACT_MASS: 183.0119008
CH$SMILES: CC(=O)NP(=O)(OC)SC
CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)
CH$LINK: CAS 30560-19-1
CH$LINK: CHEBI 34520
CH$LINK: KEGG C14426
CH$LINK: PUBCHEM CID:1982
CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1905
CH$LINK: COMPTOX DTXSID8023846

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 2.955 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$FOCUSED_ION: BASE_PEAK 142.9929
MS$FOCUSED_ION: PRECURSOR_M/Z 184.0192
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$SPLASH: splash10-0006-0900000000-f1cee01c176c28cca0db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.9821 C2H6O2PS+ 1 124.9821 0.5
  136.0158 C3H7NO3P+ 2 136.0158 -0.25
  142.9929 C2H8O3PS+ 1 142.9926 2.07
  143.995 C[13]CH8O3PS+ 1 143.9965 -10.49
  144.9887 C2H8O3P[34]S+ 1 144.989 -2.19
  184.0195 C4H11NO3PS+ 1 184.0192 1.94
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  124.9821 8372 19
  136.0158 3568 8
  142.9929 419168 999
  143.995 9184 21
  144.9887 13264 31
  184.0195 2324 5
//