ACCESSION: MSBNK-IPB_Halle-PB005842
RECORD_TITLE: Cinchonine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.20, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2401
COMMENT: CONFIDENCE confident structure

CH$NAME: Cinchonine
CH$NAME: (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl)-quinolin-4-ylmethanol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₉H₂₂N₂O
CH$EXACT_MASS: 294.17321
CH$SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
CH$IUPAC: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
CH$LINK: INCHIKEY KMPWYEUPVWOPIM-QAMTZSDWSA-N
CH$LINK: PUBCHEM CID:90454

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0090000000-b37e53ebc4c98fbfdc7e
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  130.063 30.030 2
  156.079 10.010 0
  166.120 20.020 1
  168.079 10.010 0
  206.095 10.010 0
  222.118 10.010 0
  223.120 30.030 2
  234.124 50.050 4
  235.123 30.030 2
  236.132 20.020 1
  246.123 10.010 0
  248.139 30.030 2
  249.136 10.010 0
  252.136 20.020 1
  266.154 10.010 0
  267.180 10.010 0
  277.166 870.871 86
  278.169 120.120 11
  294.915 10.010 0
  294.991 10.010 0
  295.176 10000.000 999
  295.485 10.010 0
  296.179 1431.431 142
  297.182 10.010 0
//