ACCESSION: MSBNK-Keio_Univ-KO002255
RECORD_TITLE: Agmatine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00di-9000000000-57f390519e8ddbcb80a8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  19.800 44554.5 1
  30.200 282178.5 3
  43.000 678218.5 7
  44.200 524753.0 6
  55.300 2965349.5 33
  60.100 10603971.0 116
  68.300 173267.5 2
  69.000 356436.0 4
  69.900 128713.0 1
  72.100 91143655.5 999
  73.900 69307.0 1
  79.200 292079.5 3
  81.100 29703.0 1
  82.000 29703.0 1
  83.500 69307.0 1
  86.200 212871.5 2
  88.400 39604.0 1
  96.300 366337.0 4
  97.200 5044559.5 55
  99.000 69307.0 1
  114.000 3128716.0 34
  131.100 89109.0 1
//