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
//