MassBank Record: PS011401

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N-(4-Aminobutyl)guanidine sulfate salt, 1-Amino-4-guanidinobutane sulfate salt, Agmatine sulfate salt, 4-Guanidinobutylamine sulfate salt; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS011401
RECORD_TITLE: N-(4-Aminobutyl)guanidine sulfate salt, 1-Amino-4-guanidinobutane sulfate salt, Agmatine sulfate salt, 4-Guanidinobutylamine sulfate salt; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: All users must cite follwing literature in publication(s).
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: PRIMe compound in-house ID 114
COMMENT: Source compound SIGMA, A7127.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.

CH$NAME: N-(4-Aminobutyl)guanidine sulfate salt
CH$NAME: 1-Amino-4-guanidinobutane sulfate salt
CH$NAME: Agmatine sulfate salt
CH$NAME: 4-Guanidinobutylamine sulfate salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Agmatine
CH$FORMULA: C5H14N4
CH$EXACT_MASS: 130.19499999999999317878973670303821563720703125
CH$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$LINK: COMPTOX DTXSID0040961
CH$LINK: INCHIKEY QYPPJABKJHAVHS-UHFFFAOYSA-N
CH$LINK: KEGG C00179
CH$LINK: PUBCHEM CID:199

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 131.09

PK$SPLASH: splash10-001i-1900000000-d57a2d0c7513b664c792
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  60.0 15097.0 63
  72.0 11095.0 46
  89.0 15527.0 64
  90.0 18958.0 79
  114.0 15988.0 66
  130.0 20937.0 87
  131.0 241218.0 999
//