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MassBank Record: MSBNK-RIKEN_ReSpect-PS034203

4,9-Diaza-1,12-dodecanediamine, 4,9-diazadodecamethylenediamine, 4,9-Diazadodecane-1,12-diamine, Musculamine, Spermine, Gerontine, Neuridine, N,N'-Bis(3-aminopropyl)-1,4-diaminobutane, Diaminopropyltetramethylenediamine; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS034203
RECORD_TITLE: 4,9-Diaza-1,12-dodecanediamine, 4,9-diazadodecamethylenediamine, 4,9-Diazadodecane-1,12-diamine, Musculamine, Spermine, Gerontine, Neuridine, N,N'-Bis(3-aminopropyl)-1,4-diaminobutane, Diaminopropyltetramethylenediamine; 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: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, S4264.
COMMENT: PRIMe compound in-house ID 342
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 4,9-Diaza-1,12-dodecanediamine
CH$NAME: 4,9-diazadodecamethylenediamine
CH$NAME: 4,9-Diazadodecane-1,12-diamine
CH$NAME: Musculamine
CH$NAME: Spermine
CH$NAME: Gerontine
CH$NAME: Neuridine
CH$NAME: N,N'-Bis(3-aminopropyl)-1,4-diaminobutane
CH$NAME: Diaminopropyltetramethylenediamine
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Polyamine CLASS3 Spermine
CH$FORMULA: C10H26N4
CH$EXACT_MASS: 202.346
CH$SMILES: C(CCNCCCN)CNCCCN
CH$IUPAC: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
CH$LINK: CAS 71-44-3
CH$LINK: KEGG C00750
CH$LINK: PUBCHEM CID:1103
CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 203.38

PK$SPLASH: splash10-03e9-5900000000-c88c3db51ff2377609a5
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0 3897.0 57
  58.0 12182.0 178
  70.0 2180.0 32
  83.0 14625.0 213
  84.0 28168.0 411
  111.0 4440.0 65
  112.0 68504.0 999
  128.0 4288.0 63
  129.0 16225.0 237
//

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