ACCESSION: MSBNK-Keio_Univ-KO004120
RECORD_TITLE: Tropine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0006-9100000000-2c6424fe66569b025d41
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  30.000 19802.0 1
  32.300 84158.5 5
  39.100 39604.0 3
  41.000 633664.0 40
  42.000 485149.0 31
  43.000 801981.0 51
  44.200 500000.5 32
  44.800 29703.0 2
  51.000 34653.5 2
  53.000 29703.0 2
  54.100 29703.0 2
  55.100 2910894.0 184
  56.300 896040.5 57
  57.200 4990104.0 316
  58.300 6004956.5 380
  59.800 69307.0 4
  60.100 257426.0 16
  65.100 915842.5 58
  67.000 11163377.5 706
  68.200 2707923.5 171
  69.100 1990101.0 126
  70.100 1846536.5 117
  71.300 64356.5 4
  71.800 59406.0 4
  73.200 19802.0 1
  77.200 10871298.0 687
  79.100 732674.0 46
  79.900 198020.0 13
  81.200 1500001.5 95
  82.200 1207922.0 76
  83.200 3138617.0 198
  84.400 89109.0 6
  85.000 282178.5 18
  86.000 84158.5 5
  88.200 39604.0 3
  91.000 12707933.5 804
  93.100 7009908.0 443
  94.300 415842.0 26
  95.200 1925744.5 122
  96.300 1287130.0 81
  98.100 15797045.5 999
  100.100 113861.5 7
  105.400 44554.5 3
  106.900 118812.0 8
  108.100 341584.5 22
  109.200 311881.5 20
  111.000 584159.0 37
  124.400 1014852.5 64
  142.300 13891103.0 878
//