ACCESSION: MSBNK-Keio_Univ-KO004208
RECORD_TITLE: Tropinone; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0002-9200000000-91526a9273de7453281c
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  42.000 267327.0 3
  42.900 311881.5 3
  44.000 193069.5 2
  53.100 79208.0 1
  55.200 1039605.0 10
  56.300 480198.5 5
  57.200 3846538.5 39
  58.100 1108912.0 11
  64.900 207921.0 2
  67.000 5663372.0 57
  68.000 529703.5 5
  69.100 3247528.0 33
  70.100 1188120.0 12
  74.200 39604.0 1
  79.200 1599011.5 16
  80.000 217822.0 2
  81.100 3217825.0 32
  82.100 29930723.0 300
  83.100 3925746.5 39
  84.100 94059.5 1
  91.300 99010.0 1
  94.500 49505.0 1
  96.200 2024754.5 20
  98.000 99683268.0 999
  98.700 39604.0 1
  106.700 74257.5 1
  109.200 831684.0 8
  122.400 217822.0 2
  123.000 39604.0 1
  140.200 39757465.5 398
//