MassBank Record: MSBNK-Keio_Univ-KO002969
ACCESSION: MSBNK-Keio_Univ-KO002969
RECORD_TITLE: beta-Guanidinopropionic acid; 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 G039
CH$NAME: b-Guanidinopropionate
CH$NAME: 3-Guanidinopropanoate
CH$NAME: beta-Guanidinopropionic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H9N3O2
CH$EXACT_MASS: 131.06948
CH$SMILES: NC(=N)NCCC(O)=O
CH$IUPAC: InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
CH$LINK: CHEBI
15968
CH$LINK: KEGG
C03065
CH$LINK: PUBCHEM
SID:5965
CH$LINK: INCHIKEY
KMXXSJLYVJEBHI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40188795
AC$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$FOCUSED_ION: PRECURSOR_M/Z 132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0900000000-555c4102f4a65d8aed9b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
36.000 69307.0 1
50.000 2400992.5 16
52.100 54455.5 1
59.600 59406.0 1
64.100 138614.0 1
67.800 34653.5 1
68.800 89109.0 1
71.000 29703.0 1
71.900 1173268.5 8
73.100 222772.5 2
77.800 648515.5 4
81.900 94059.5 1
82.500 29703.0 1
86.300 54455.5 1
90.000 4480202.5 31
96.800 455446.0 3
100.200 410891.5 3
114.000 3450498.5 24
115.300 12975260.5 89
131.900 145955591.5 999
//
system version 2.2.8-SNAPSHOT