ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C00783
CH$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 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.
  30.000 59406.0 2
  39.100 34653.5 1
  40.900 544555.0 22
  42.200 816832.5 33
  43.100 445545.0 18
  44.100 787129.5 32
  53.200 227723.0 9
  55.100 1663368.0 67
  56.300 2831686.0 114
  57.100 16103976.5 647
  58.300 1252476.5 50
  60.200 44554.5 2
  65.200 490099.5 20
  65.900 99010.0 4
  67.000 7118819.0 286
  68.000 2782181.0 112
  69.100 2732676.0 110
  70.000 2069309.0 83
  77.200 386139.0 16
  79.000 2227725.0 90
  80.200 381188.5 15
  81.100 1940596.0 78
  82.300 10747535.5 432
  83.200 4762381.0 191
  91.200 94059.5 4
  92.700 19802.0 1
  94.200 89109.0 4
  95.300 54455.5 2
  95.900 1821784.0 73
  98.100 24846559.5 999
  106.000 49505.0 2
  106.900 59406.0 2
  109.100 74257.5 3
  122.100 49505.0 2
  140.400 1613863.0 65
//