ACCESSION: MSBNK-RIKEN_ReSpect-PT106600
RECORD_TITLE: Agmatine sulfate salt, 2-(4-aminobutyl)guanidine, 4-Guanidinobutylamine sulfate salt, N-(4-Aminobutyl)guanidine sulfate salt, 1-Amino-4-guanidinobutane sulfate salt; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Agmatine sulfate salt
CH$NAME: 2-(4-aminobutyl)guanidine
CH$NAME: 4-Guanidinobutylamine sulfate salt
CH$NAME: N-(4-Aminobutyl)guanidine sulfate salt
CH$NAME: 1-Amino-4-guanidinobutane sulfate salt
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Polyamine CLASS3 Agmatine
CH$FORMULA: C₅H₁₄N₄
CH$EXACT_MASS: 130.195
CH$SMILES: C(CCN=C(N)N)CN
CH$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: INCHIKEY QYPPJABKJHAVHS-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-00di-9600000000-368edccb095766335b38
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  60.057 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 177.0 385
//