MassBank Record: MSBNK-Keio_Univ-KO000108
ACCESSION: MSBNK-Keio_Univ-KO000108
RECORD_TITLE: Ciliatine; LC-ESI-QQ; MS2; CE:10 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 A056
CH$NAME: 2-Aminoethylphosphonate
CH$NAME: Ciliatine
CH$NAME: (2-Aminoethyl)phosphonate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C2H8NO3P
CH$EXACT_MASS: 125.02418
CH$SMILES: NCCP(O)(O)=O
CH$IUPAC: InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
CH$LINK: CHEBI
15573
CH$LINK: KEGG
C03557
CH$LINK: PUBCHEM
SID:6353
CH$LINK: INCHIKEY
QQVDJLLNRSOCEL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10174362
AC$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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 124
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0900000000-418cac1976f90b459fa3
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
59.200 316832.0 6
60.200 133663.5 2
78.800 470297.5 9
93.100 29703.0 1
93.900 54455.5 1
95.100 79208.0 1
106.600 44554.5 1
107.000 99010.0 2
123.200 39604.0 1
124.000 54876292.5 999
//
system version 2.2.6-SNAPSHOT