ACCESSION: MSBNK-Athens_Univ-AU311102
RECORD_TITLE: Acephate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 2.946 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$SPLASH: splash10-0006-0900000000-b5e15df827df66737b54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.9661 CH4O2PS+ 1 110.9664 -2.49
  124.982 C2H6O2PS+ 1 124.9821 -0.12
  126.9771 C2H6O2P[34]S+ 1 126.9784 -10.12
  128.9769 CH6O3PS+ 2 128.977 -0.38
  136.0156 C3H7NO3P+ 2 136.0158 -1.22
  142.0083 C2H9NO2PS+ 1 142.0086 -2.2
  142.9928 C2H8O3PS+ 1 142.9926 1.21
  143.9947 C[13]CH8O3PS+ 1 143.9965 -13.06
  144.9884 C2H8O3P[34]S+ 1 144.989 -3.93
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  110.9661 1096 9
  124.982 22084 184
  126.9771 1192 9
  128.9769 1012 8
  136.0156 1236 10
  142.0083 5272 44
  142.9928 119492 999
  143.9947 3960 33
  144.9884 5224 43
//