ACCESSION: MSBNK-RIKEN_ReSpect-PS032305
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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 86.09

PK$SPLASH: splash10-000i-9000000000-bb4a17d16a347b3339a8
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  29.0 5034.0 97
  30.0 19488.0 376
  40.0 1905.0 37
  41.0 8448.0 163
  69.0 1910.0 37
  81.0 3067.0 59
  82.0 2838.0 55
  83.0 2574.0 50
  84.0 6380.0 123
  85.0 12801.0 247
  86.0 51838.0 999
  87.0 8195.0 158
  88.0 3421.0 66
//