MassBank Record: PS066102

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

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

ACCESSION: PS066102
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 20

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

PK$SPLASH: splash10-00b9-0920000000-0ce0f50bf434b5ad47c0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  99.0 5407.0 59
  100.0 30549.0 336
  112.0 18961.0 208
  128.0 11313.0 124
  129.0 83622.0 919
  170.0 4885.0 54
  171.0 90903.0 999
  244.0 13452.0 148
  245.0 45102.0 496
//