MassBank Record: KO004209

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Tropinone; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO004209
RECORD_TITLE: Tropinone; LC-ESI-QQ; MS2; CE:40 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$LINK: INCHIKEY QQXLDOJGLXJCSE-KNVOCYPGSA-N
CH$LINK: KEGG C00783
CH$LINK: NIKKAJI J11.723D
CH$LINK: PUBCHEM SID:4042

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 40 V

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

PK$SPLASH: splash10-05nb-9000000000-bbf7df2be455ea531bb7
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  30.0 59406.0 2.0
  39.1 34653.5 1.0
  40.9 544555.0 22.0
  42.2 816832.0 33.0
  43.1 445545.0 18.0
  44.1 787130.0 32.0
  53.2 227723.0 9.0
  55.1 1663370.0 67.0
  56.3 2831690.0 114.0
  57.1 1.6104E7 647.0
  58.3 1252480.0 50.0
  60.2 44554.5 2.0
  65.2 490100.0 20.0
  65.9 99010.0 4.0
  67.0 7118820.0 286.0
  68.0 2782180.0 112.0
  69.1 2732680.0 110.0
  70.0 2069310.0 83.0
  77.2 386139.0 16.0
  79.0 2227720.0 90.0
  80.2 381188.0 15.0
  81.1 1940600.0 78.0
  82.3 1.07475E7 432.0
  83.2 4762380.0 191.0
  91.2 94059.5 4.0
  92.7 19802.0 1.0
  94.2 89109.0 4.0
  95.3 54455.5 2.0
  95.9 1821780.0 73.0
  98.1 2.48466E7 999.0
  106.0 49505.0 2.0
  106.9 59406.0 2.0
  109.1 74257.5 3.0
  122.1 49505.0 2.0
  140.4 1613860.0 65.0
//