MassBank Record: MSBNK-Keio_Univ-KO002961
ACCESSION: MSBNK-Keio_Univ-KO002961
RECORD_TITLE: gamma-Guanidinobutyric acid; LC-ESI-QQ; MS2; CE:30 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 G032
CH$NAME: g-Guanidinobutyrate
CH$NAME: 4-Guanidinobutanoate
CH$NAME: gamma-Guanidinobutyric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H11N3O2
CH$EXACT_MASS: 145.08513
CH$SMILES: NC(=N)NCCCC(O)=O
CH$IUPAC: InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
CH$LINK: CAS
463-00-3
CH$LINK: CHEBI
15728
CH$LINK: KEGG
C01035
CH$LINK: NIKKAJI
J196.182I
CH$LINK: PUBCHEM
SID:4278
CH$LINK: INCHIKEY
TUHVEAJXIMEOSA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50196785
AC$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$FOCUSED_ION: PRECURSOR_M/Z 146
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-9000000000-a4bb465c44540f709872
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
41.100 331683.5 8
43.100 4821787.0 119
44.200 49505.0 1
45.000 4529707.5 112
46.200 198020.0 5
55.100 351485.5 9
56.400 816832.5 20
56.900 49505.0 1
58.400 39604.0 1
59.000 64356.5 2
60.300 4554460.0 113
60.900 64356.5 2
63.800 19802.0 1
65.800 163366.5 4
68.100 1316833.0 33
69.100 11519813.5 285
70.100 14851.5 1
70.900 183168.5 5
73.000 79208.0 2
73.800 19802.0 1
77.300 54455.5 1
79.400 19802.0 1
81.500 19802.0 1
83.200 2584161.0 64
84.300 14851.5 1
86.200 40435684.0 999
87.000 30990130.0 766
91.000 69307.0 2
93.100 69307.0 2
96.000 69307.0 2
97.000 54455.5 1
101.100 29703.0 1
104.100 618812.5 15
111.200 2801983.0 69
114.000 84158.5 2
128.300 599010.5 15
129.300 79208.0 2
146.100 752476.0 19
//
system version 2.2.6-SNAPSHOT