ACCESSION: MSBNK-RIKEN_ReSpect-PS063503
RECORD_TITLE: Tropan-3-one, Tropinone, 3-Tropanone, Tropionone, 8-Methyl-8-azabicyclo(3,2,1)octan-3-one; 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 Wako, 205-12021.
COMMENT: PRIMe compound in-house ID S0020
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$NAME: Tropan-3-one
CH$NAME: Tropinone
CH$NAME: 3-Tropanone
CH$NAME: Tropionone
CH$NAME: 8-Methyl-8-azabicyclo(3,2,1)octan-3-one
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Tropane CLASS3 Tropinone
CH$FORMULA: C₈H₁₃NO
CH$EXACT_MASS: 139.198
CH$SMILES: CN1C2CCC1CC(=O)C2
CH$IUPAC: InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3
CH$LINK: CAS 532-24-1
CH$LINK: KEGG C00783
CH$LINK: PUBCHEM CID:79038
CH$LINK: INCHIKEY QQXLDOJGLXJCSE-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 140.17

PK$SPLASH: splash10-0005-9400000000-62949d2f10121891e16e
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  30.0 14126.0 132
  32.0 3664.0 34
  42.0 13727.0 128
  43.0 7442.0 69
  55.0 4804.0 45
  56.0 6026.0 56
  57.0 25905.0 242
  67.0 6036.0 56
  69.0 4065.0 38
  81.0 5877.0 55
  82.0 20291.0 189
  83.0 5256.0 49
  97.0 14190.0 132
  98.0 107084.0 999
  138.0 7949.0 74
  139.0 20344.0 190
  140.0 87822.0 819
  141.0 4480.0 42
//