MassBank Record: MSBNK-Keio_Univ-KO000870
ACCESSION: MSBNK-Keio_Univ-KO000870
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 144
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0ue9-7900000000-e5db002aeb9f842883d4
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
40.200 24752.5 4
41.100 841585.0 149
41.700 9901.0 2
54.400 19802.0 3
55.800 9901.0 2
58.300 59406.0 10
73.600 24752.5 4
79.300 14851.5 3
80.800 89109.0 16
83.200 3361389.5 594
84.200 420792.5 74
102.200 5653471.0 999
104.100 24752.5 4
143.900 34653.5 6
//