ACCESSION: MSBNK-Keio_Univ-KO002257
RECORD_TITLE: Agmatine; LC-ESI-QQ; MS2; CE:50 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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9000000000-2e6fd942608b84941a7d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  30.000 331683.5 134
  43.200 831684.0 336
  44.200 341584.5 138
  55.100 1178219.0 476
  56.800 14851.5 6
  60.100 504951.0 204
  68.200 24752.5 10
  72.000 2470299.5 999
  76.800 39604.0 16
  79.500 44554.5 18
  83.500 14851.5 6
//