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MassBank Record: KO004210

Tropinone; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO004210
RECORD_TITLE: Tropinone; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0a4i-9000000000-3f992a68fdd0a027991c
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  31.800 19802.0 2
  39.000 84158.5 8
  41.300 549505.5 51
  42.100 707921.5 65
  43.000 178218.0 16
  44.100 737624.5 68
  53.000 212871.5 20
  55.200 727723.5 67
  56.200 5094064.5 471
  57.200 10801991.0 999
  58.200 519802.5 48
  64.900 509901.5 47
  66.600 168317.0 16
  67.000 2534656.0 234
  68.000 3212874.5 297
  69.200 539604.5 50
  70.000 861387.0 80
  76.900 405941.0 38
  79.000 787129.5 73
  80.100 262376.5 24
  81.100 420792.5 39
  82.200 2841587.0 263
  83.000 1044555.5 97
  91.100 39604.0 4
  94.900 44554.5 4
  96.300 257426.0 24
  98.200 1549506.5 143
  106.200 19802.0 2
//

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