ACCESSION: MSBNK-RIKEN-PR100307
RECORD_TITLE: Agmatine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Agmatine
CH$NAME: 1-Amino-4-guanidinobutane
CH$NAME: 4-Guanidinobutylamine
CH$NAME: N-(4-Aminobutyl)guanidine
CH$COMPOUND_CLASS: Guanidine
CH$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$LINK: CHEMSPIDER 194
CH$LINK: KEGG C00179
CH$LINK: KNAPSACK C00001400
CH$LINK: PUBCHEM CID:199
CH$LINK: INCHIKEY QYPPJABKJHAVHS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0040961

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 131.12964
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9600000000-368edccb095766335b38
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  60.0570 56.72 123
  72.0814 459.2 999
  99.5115 77.04 168
  114.1031 162.4 353
  115.9658 93.44 203
  131.1296 177 385
//