MassBank Record: MSBNK-Keio_Univ-KO003843
ACCESSION: MSBNK-Keio_Univ-KO003843
RECORD_TITLE: Phosphonoacetate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 141
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0900000000-4693e243c6ff991b1db9
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
50.100 49505.0 3
51.200 69307.0 4
55.000 138614.0 8
72.900 267327.0 14
75.700 29703.0 2
77.300 262376.5 14
79.900 14851.5 1
80.800 103960.5 6
83.300 19802.0 1
83.900 49505.0 3
87.300 84158.5 5
90.800 54455.5 3
91.300 29703.0 2
91.900 24752.5 1
92.900 19802.0 1
98.100 29703.0 2
99.100 19802.0 1
99.900 133663.5 7
104.900 311881.5 17
105.300 74257.5 4
109.300 138614.0 8
111.800 19802.0 1
123.200 18435662.0 999
124.100 5831689.0 316
141.000 1376239.0 75
//