ACCESSION: MSBNK-Keio_Univ-KO004121
RECORD_TITLE: Tropine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0ar0-9000000000-c05bf95abf33232d57a8
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  29.300 14851.5 2
  31.900 54455.5 9
  39.200 118812.0 19
  41.200 955446.5 152
  42.000 495050.0 79
  43.100 836634.5 133
  44.200 455446.0 72
  51.200 262376.5 42
  53.300 99010.0 16
  55.300 1440595.5 229
  56.200 1717823.5 273
  57.300 4405945.0 699
  58.300 2084160.5 331
  60.100 113861.5 18
  65.000 1123763.5 178
  67.000 4702975.0 746
  67.900 2658418.5 422
  69.000 579208.5 92
  70.000 797030.5 126
  71.900 29703.0 5
  73.600 29703.0 5
  77.100 6297036.0 999
  77.900 252475.5 40
  79.200 371287.5 59
  80.000 158416.0 25
  81.100 440594.5 70
  82.200 920793.0 146
  83.200 821783.0 130
  84.900 24752.5 4
  91.000 4247529.0 674
  93.200 628713.5 100
  94.000 227723.0 36
  95.000 391089.5 62
  96.300 405941.0 64
  98.000 1678219.5 266
  105.200 39604.0 6
  108.200 198020.0 31
  109.200 34653.5 5
  110.000 14851.5 2
  111.300 39604.0 6
  124.000 103960.5 16
  142.300 316832.0 50
//