MassBank Record: MSBNK-Keio_Univ-KO003844
ACCESSION: MSBNK-Keio_Univ-KO003844
RECORD_TITLE: Phosphonoacetate; LC-ESI-QQ; MS2; CE:20 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 P082
CH$NAME: Phosphonoacetate
CH$NAME: Phosphonoacetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C2H5O5P
CH$EXACT_MASS: 139.98746
CH$SMILES: OC(=O)CP(O)(O)=O
CH$IUPAC: InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
CH$LINK: CAS
4408-78-0
CH$LINK: CHEBI
15732
CH$LINK: KEGG
C05682
CH$LINK: NIKKAJI
J138.397C
CH$LINK: PUBCHEM
SID:7989
CH$LINK: INCHIKEY
XUYJLQHKOGNDPB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2045107
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 141
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0900000000-ebabe051a2a75b2ef169
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
51.400 19802.0 2
54.900 64356.5 6
59.800 69307.0 6
71.000 69307.0 6
78.300 54455.5 5
80.100 574258.0 51
81.000 148515.0 13
82.900 24752.5 2
85.400 49505.0 4
94.800 34653.5 3
95.900 89109.0 8
106.200 178218.0 16
107.100 34653.5 3
109.400 14851.5 1
112.100 168317.0 15
123.200 11188130.0 999
124.000 2821785.0 252
141.100 247525.0 22
//