ACCESSION: MSBNK-Keio_Univ-KO004117
RECORD_TITLE: Tropine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0006-0900000000-5b2f80485f00140e5bd7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  61.000 148515.0 1
  63.900 59406.0 1
  76.600 24752.5 1
  78.100 1980200.0 3
  81.200 64356.5 1
  81.800 39604.0 1
  83.000 128713.0 1
  83.800 29703.0 1
  91.900 113861.5 1
  93.000 84158.5 1
  95.800 29703.0 1
  98.100 202970.5 1
  107.300 89109.0 1
  109.900 74257.5 1
  110.500 74257.5 1
  113.000 217822.0 1
  124.300 381188.5 1
  125.200 1658417.5 3
  142.100 605990705.0 999
//