MassBank Record: MSBNK-Keio_Univ-KO000662
ACCESSION: MSBNK-Keio_Univ-KO000662
RECORD_TITLE: O,O-Diethyl thiophosphate; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 169
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9000000000-1772cdb892c30908258d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
32.900 292079.5 3
40.900 9901.0 1
44.700 39604.0 1
61.100 113861.5 1
63.000 6742581.0 72
78.800 3123765.5 33
80.700 29703.0 1
94.100 143564.5 2
95.000 93381281.5 999
96.100 4396044.0 47
112.100 59406.0 1
140.900 158416.0 2
168.800 14851.5 1
//