ACCESSION: MSBNK-Keio_Univ-KO004119
RECORD_TITLE: Tropine; 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 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 30 V

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

PK$SPLASH: splash10-0006-5900000000-3d6aff848621c7a65e6e
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  32.300 39604.0 1
  41.000 69307.0 1
  43.000 341584.5 2
  43.900 118812.0 1
  44.700 19802.0 1
  55.100 1500001.5 11
  57.100 1084159.5 8
  58.200 4262380.5 31
  60.300 158416.0 1
  65.200 168317.0 1
  67.000 5990105.0 44
  67.900 574258.0 4
  69.000 1415843.0 10
  69.800 866337.5 6
  71.000 64356.5 1
  72.100 39604.0 1
  77.000 4173271.5 31
  79.100 341584.5 2
  80.000 69307.0 1
  81.300 1405942.0 10
  82.200 603961.0 4
  83.100 2777230.5 20
  85.300 920793.0 7
  85.900 282178.5 2
  90.300 24752.5 1
  90.900 10202980.5 75
  92.300 69307.0 1
  93.100 18767345.5 137
  94.400 74257.5 1
  95.000 1851487.0 14
  96.000 1237625.0 9
  97.300 59406.0 1
  98.100 31881220.0 233
  100.000 257426.0 2
  104.900 29703.0 1
  107.200 143564.5 1
  108.200 89109.0 1
  109.000 336634.0 2
  111.100 2000002.0 15
  122.100 148515.0 1
  124.300 3242577.5 24
  140.100 59406.0 1
  141.400 118812.0 1
  142.300 136609047.5 999
//