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MassBank Record: PS066104

N'-Monoacetylspermine, N1-Acetylspermine Trihydrochloride; LC-ESI-QQ; MS2

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

ACCESSION: PS066104
RECORD_TITLE: N'-Monoacetylspermine, N1-Acetylspermine Trihydrochloride; 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 Fluka, 1467.
COMMENT: PRIMe compound in-house ID S0048
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$NAME: N'-Monoacetylspermine
CH$NAME: N1-Acetylspermine Trihydrochloride
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Polyamine CLASS3 Spermine
CH$FORMULA: C12H28N4O
CH$EXACT_MASS: 244.383
CH$SMILES: CC(=O)NCCCNCCCCNCCCN
CH$IUPAC: InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
CH$LINK: CAS 77928-70-2
CH$LINK: KEGG C02567
CH$LINK: PUBCHEM CID:916
CH$LINK: INCHIKEY GUNURVWAJRRUAV-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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 245.41

PK$SPLASH: splash10-0il0-7900000000-c181356736ed3b1878a3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  29.0 1912.0 39
  30.0 7335.0 148
  57.0 2315.0 47
  58.0 15440.0 311
  72.0 22367.0 450
  83.0 3296.0 66
  84.0 24016.0 484
  99.0 11402.0 230
  100.0 49612.0 999
  111.0 7158.0 144
  112.0 48504.0 977
  129.0 3819.0 77
//

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