ACCESSION: MSBNK-Keio_Univ-KO004118
RECORD_TITLE: Tropine; LC-ESI-QQ; MS2; CE:20 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 T024

CH$NAME: Tropine
CH$NAME: 3alpha-Tropanol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₅NO
CH$EXACT_MASS: 141.11536
CH$SMILES: O[C@@H](C1)C[C@@H](C2)N(C)[C@@H](C2)1
CH$IUPAC: InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-
CH$LINK: CAS 120-29-6
CH$LINK: CHEBI 15884
CH$LINK: KEGG C00729
CH$LINK: NIKKAJI J265.579I
CH$LINK: PUBCHEM SID:3994
CH$LINK: INCHIKEY CYHOMWAPJJPNMW-RNLVFQAGSA-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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 142
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0900000000-5da35c4bae518bb8d2b9
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.200 59406.0 1
  58.100 257426.0 1
  60.600 49505.0 1
  67.100 400990.5 1
  69.200 118812.0 1
  70.100 153465.5 1
  70.300 44554.5 1
  76.900 138614.0 1
  80.600 24752.5 1
  81.000 386139.0 1
  83.100 311881.5 1
  83.400 103960.5 1
  85.200 366337.0 1
  86.300 69307.0 1
  91.100 747525.5 2
  92.200 74257.5 1
  93.100 3544558.0 9
  95.000 257426.0 1
  96.000 143564.5 1
  97.100 89109.0 1
  98.100 4821787.0 12
  98.800 74257.5 1
  100.100 54455.5 1
  107.000 163366.5 1
  110.200 14851.5 1
  111.200 693070.0 2
  113.000 143564.5 1
  124.400 1292080.5 3
  124.800 420792.5 1
  140.700 29703.0 1
  142.300 386757812.5 999
//