ACCESSION: MSBNK-Keio_Univ-KO002254
RECORD_TITLE: Agmatine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-00di-9200000000-a6b84c1241179a3739f8
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  30.200 24752.5 1
  44.100 94059.5 1
  44.300 29703.0 1
  55.100 341584.5 2
  60.100 25386164.0 150
  66.300 34653.5 1
  68.000 89109.0 1
  68.900 79208.0 1
  70.000 79208.0 1
  72.100 168960565.0 999
  74.000 331683.5 2
  78.900 118812.0 1
  80.900 94059.5 1
  86.000 356436.0 2
  88.400 39604.0 1
  89.500 34653.5 1
  95.900 178218.0 1
  97.100 11079219.0 66
  99.000 99010.0 1
  99.800 59406.0 1
  113.100 64356.5 1
  114.000 45054500.5 266
  131.300 9133672.5 54
//