MassBank Record: MSBNK-Keio_Univ-KO002256
ACCESSION: MSBNK-Keio_Univ-KO002256
RECORD_TITLE: Agmatine; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-9000000000-e38858b8c1a4fb2a6b14
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
10.000 19802.0 1
30.200 638614.5 29
39.200 19802.0 1
41.300 14851.5 1
43.100 1024753.5 47
43.900 628713.5 29
53.100 113861.5 5
55.100 3069310.0 141
56.100 49505.0 2
57.900 29703.0 1
60.300 3000003.0 137
68.300 94059.5 4
69.100 69307.0 3
70.100 74257.5 3
72.200 21797051.5 999
73.000 64356.5 3
76.800 69307.0 3
79.300 113861.5 5
81.300 49505.0 2
84.100 29703.0 1
86.300 44554.5 2
97.100 470297.5 22
113.800 103960.5 5
//
system version 2.2.6-SNAPSHOT