MassBank Record: KO000661

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O,O-Diethyl thiophosphate; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000661
RECORD_TITLE: O,O-Diethyl thiophosphate; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D113

CH$NAME: O, O-Diethyl thiophosphate
CH$NAME: DETP
CH$NAME: Diethylthiophosphoric acid
CH$NAME: O,O-Diethyl thiophosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H11O3PS
CH$EXACT_MASS: 170.01665
CH$SMILES: CCOP(O)(=S)OCC
CH$IUPAC: InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)
CH$LINK: CAS 5871-17-0
CH$LINK: KEGG C06607
CH$LINK: NIKKAJI J81.110F
CH$LINK: PUBCHEM SID:8833
CH$LINK: INCHIKEY PKUWKAXTAVNIJR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9052844

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 169
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9000000000-ae31cece541b8a3affdd
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  33.100 143564.5 1
  58.800 24752.5 1
  61.100 74257.5 1
  63.100 1133664.5 8
  78.800 1737625.5 12
  89.100 39604.0 1
  93.900 113861.5 1
  95.000 146059552.0 999
  95.900 6222778.5 43
  111.900 415842.0 3
  113.300 59406.0 1
  125.100 59406.0 1
  139.200 59406.0 1
  140.200 717822.5 5
  141.100 7049512.0 48
  169.200 653466.0 4
//