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MassBank Record: KO004206

Tropinone; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO004206
RECORD_TITLE: Tropinone; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0006-0900000000-fe8433bc349aae509deb
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  81.000 44554.5 1
  82.200 559406.5 1
  83.900 39604.0 1
  86.900 19802.0 1
  95.800 29703.0 1
  98.100 2163368.5 5
  98.700 247525.0 1
  104.600 34653.5 1
  107.600 14851.5 1
  109.200 69307.0 1
  117.200 44554.5 1
  122.100 113861.5 1
  123.100 638614.5 1
  138.700 19802.0 1
  140.100 427441021.5 999
  141.500 39604.0 1
  158.300 24752.5 1
//

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