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MassBank Record: KO004207

Tropinone; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO004207
RECORD_TITLE: Tropinone; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T061

CH$NAME: Tropinone
CH$NAME: 3-Tropanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H13NO
CH$EXACT_MASS: 139.09971
CH$SMILES: O=C(C1)C[C@@H](C2)N(C)[C@@H](C2)1
CH$IUPAC: InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+
CH$LINK: CAS 532-24-1
CH$LINK: CHEBI 16656
CH$LINK: CHEMPDB TNE
CH$LINK: KEGG C00783
CH$LINK: NIKKAJI J11.723D
CH$LINK: PUBCHEM SID:4042
CH$LINK: INCHIKEY QQXLDOJGLXJCSE-KNVOCYPGSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 140
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-2900000000-d2c41d702bca558ab696
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  54.800 59406.0 1
  56.300 29703.0 1
  57.200 89109.0 1
  58.300 153465.5 1
  66.900 415842.0 2
  68.800 212871.5 1
  69.800 158416.0 1
  78.700 94059.5 1
  81.200 688119.5 3
  82.200 17678235.5 75
  83.000 500000.5 2
  87.000 24752.5 1
  94.900 29703.0 1
  96.200 341584.5 1
  98.000 50351535.5 214
  98.800 34653.5 1
  105.300 24752.5 1
  109.100 757426.5 3
  112.200 34653.5 1
  116.400 9901.0 1
  122.200 297030.0 1
  123.100 207921.0 1
  140.200 235272512.5 999
//

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