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MassBank Record: PS063506

Tropan-3-one, Tropinone, 3-Tropanone, Tropionone, 8-Methyl-8-azabicyclo(3,2,1)octan-3-one; LC-ESI-QQ; MS2

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

ACCESSION: PS063506
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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 140.17

PK$SPLASH: splash10-0a4i-9000000000-a8b90520701d211f345f
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  41.0 4631.0 106
  42.0 10034.0 229
  44.0 1414.0 32
  54.0 1458.0 33
  55.0 1645.0 38
  56.0 19081.0 435
  57.0 43784.0 999
  82.0 5394.0 123
  97.0 3369.0 77
  98.0 13998.0 319
//

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