MassBank Record: MSBNK-Keio_Univ-KO002300
ACCESSION: MSBNK-Keio_Univ-KO002300
RECORD_TITLE: 2-Amino-3-phosphonopropionate; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.05.21)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A131
CH$NAME: 2-Amino-3-phosphonopropionate
CH$NAME: Phosphonoalanine
CH$NAME: 2-Amino-3-phosphonopropanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H8NO5P
CH$EXACT_MASS: 169.01401
CH$SMILES: NC(C(O)=O)CP(O)(O)=O
CH$IUPAC: InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
CH$LINK: KEGG
C05672
CH$LINK: PUBCHEM
SID:7979
CH$LINK: INCHIKEY
LBTABPSJONFLPO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40863590
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 170
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-052r-0900000000-21d59f63e5a40bb4cf87
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
43.900 29703.0 3
55.000 29703.0 3
66.900 59406.0 6
68.700 34653.5 4
73.700 113861.5 12
79.000 198020.0 22
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93.300 396040.0 43
94.900 49505.0 5
95.500 9901.0 1
97.300 212871.5 23
97.900 297030.0 32
105.500 227723.0 25
106.000 6207927.0 677
107.200 198020.0 22
111.300 34653.5 4
113.000 19802.0 2
124.100 4247529.0 463
124.800 24752.5 3
135.100 9163375.5 999
136.000 39604.0 4
138.200 89109.0 10
152.300 905941.5 99
153.100 29703.0 3
170.000 59406.0 6
//