ACCESSION: MSBNK-IPB_Halle-PB005843
RECORD_TITLE: Cinchonine; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0090000000-08e4d72d6ed8b898c3c8
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  122.096 10.010 0
  124.110 10.010 0
  130.063 190.190 18
  131.067 10.010 0
  132.078 20.020 1
  134.094 50.050 4
  135.102 10.010 0
  136.108 50.050 4
  138.126 20.020 1
  142.063 70.070 6
  143.069 50.050 4
  144.078 60.060 5
  154.063 90.090 8
  155.071 10.010 0
  156.079 120.120 11
  157.083 10.010 0
  158.059 10.010 0
  159.067 20.020 1
  166.063 20.020 1
  166.120 90.090 8
  167.070 20.020 1
  168.078 160.160 15
  169.077 60.060 5
  170.091 20.020 1
  171.093 10.010 0
  172.075 40.040 3
  180.078 60.060 5
  181.076 20.020 1
  182.093 10.010 0
  183.089 30.030 2
  184.075 20.020 1
  192.079 10.010 0
  194.093 30.030 2
  195.094 20.020 1
  196.108 50.050 4
  197.104 80.080 7
  198.110 10.010 0
  204.077 20.020 1
  205.084 10.010 0
  206.093 50.050 4
  207.096 30.030 2
  208.108 60.060 5
  209.107 40.040 3
  210.118 20.020 1
  214.119 10.010 0
  217.084 10.010 0
  218.094 30.030 2
  219.098 40.040 3
  220.108 60.060 5
  221.106 60.060 5
  222.117 110.110 10
  223.119 180.180 17
  224.131 50.050 4
  231.102 10.010 0
  232.107 40.040 3
  233.110 20.020 1
  234.124 250.250 24
  235.121 200.200 19
  236.132 170.170 16
  237.134 20.020 1
  238.151 20.020 1
  246.124 50.050 4
  247.125 20.020 1
  248.139 160.160 15
  249.137 70.070 6
  250.149 20.020 1
  252.133 80.080 7
  253.134 10.010 0
  260.139 10.010 0
  265.165 10.010 0
  266.151 50.050 4
  267.178 40.040 3
  275.151 20.020 1
  277.165 2802.803 279
  278.168 450.450 44
  295.175 10000.000 999
  295.511 10.010 0
  296.179 1501.502 149
  297.183 20.020 1
//