MassBank Record: AU311109

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Acephate; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: AU311109
RECORD_TITLE: Acephate; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 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: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1905
CH$LINK: COMPTOX DTXSID8023846
CH$LINK: PUBCHEM CID:1982

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 1.766 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$FOCUSED_ION: BASE_PEAK 206.0024
MS$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$SPLASH: splash10-006x-0900000000-b5503e11cbf3959fafc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.9673 CH4O2PS+ 1 110.9664 7.99
  124.9822 C2H6O2PS+ 1 124.9821 1.32
  126.9787 C2H6O2P[34]S+ 1 126.9784 2.55
  127.9688 CH5O3PS+ 3 127.9692 -2.66
  128.977 CH6O3PS+ 2 128.977 0.15
  142.0094 C2H9NO2PS+ 1 142.0086 5.33
  142.9932 C2H8O3PS+ 1 142.9926 3.98
  144.9892 C2H8O3P[34]S+ 1 144.989 1.29
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  110.9673 844 46
  124.9822 13936 770
  126.9787 696 38
  127.9688 372 20
  128.977 328 18
  142.0094 2340 129
  142.9932 18068 999
  144.9892 1120 61
//