ACCESSION: MSBNK-RIKEN_ReSpect-PS032304
RECORD_TITLE: Azacyclohexane, Pentamethyleneimine, Hexazane, Hexahydropyridine, Piperidine, Cypentil, Perhydroazine, Perhydropyridine, Cyclopentimine, Pentamethylenimine; 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 Aldrich, 104094.
COMMENT: PRIMe compound in-house ID 323
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$NAME: Azacyclohexane
CH$NAME: Pentamethyleneimine
CH$NAME: Hexazane
CH$NAME: Hexahydropyridine
CH$NAME: Piperidine
CH$NAME: Cypentil
CH$NAME: Perhydroazine
CH$NAME: Perhydropyridine
CH$NAME: Cyclopentimine
CH$NAME: Pentamethylenimine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Piperidine
CH$FORMULA: C₅H₁₁N
CH$EXACT_MASS: 85.15
CH$SMILES: C1CCNCC1
CH$IUPAC: InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
CH$LINK: CAS 110-89-4
CH$LINK: KEGG C01746
CH$LINK: PUBCHEM CID:8082
CH$LINK: INCHIKEY NQRYJNQNLNOLGT-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 86.09

PK$SPLASH: splash10-000i-9000000000-3f8698661b926480f80f
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  29.0 6173.0 96
  30.0 30126.0 470
  40.0 5582.0 87
  41.0 26324.0 410
  69.0 2807.0 44
  85.0 5165.0 81
  86.0 64079.0 999
//