MassBank Record: MSBNK-Keio_Univ-KO002253
ACCESSION: MSBNK-Keio_Univ-KO002253
RECORD_TITLE: Agmatine; 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 A104
CH$NAME: Agmatine
CH$NAME: (4-Aminobutyl) guanidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H14N4
CH$EXACT_MASS: 130.12185
CH$SMILES: NCCCCNC(N)=N
CH$IUPAC: InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
CH$LINK: CAS
306-60-5
CH$LINK: CHEBI
17431
CH$LINK: KEGG
C00179
CH$LINK: NIKKAJI
J11.608D
CH$LINK: PUBCHEM
SID:3479
CH$LINK: INCHIKEY
QYPPJABKJHAVHS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0040961
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 131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0900000000-4843789c1dd06e41493d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
40.400 34653.5 1
45.700 44554.5 1
59.100 153465.5 1
60.100 11480209.5 33
66.300 79208.0 1
66.600 14851.5 1
70.700 108911.0 1
71.900 23554479.0 68
74.300 138614.0 1
77.100 64356.5 1
81.000 425743.0 1
85.100 24752.5 1
87.800 44554.5 1
89.200 311881.5 1
89.500 24752.5 1
97.100 965347.5 3
98.700 980199.0 3
99.400 94059.5 1
101.800 143564.5 1
113.300 396040.0 1
114.000 61148576.0 177
131.000 345183513.5 999
//