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MassBank Record: KO002253

Agmatine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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