MassBank Record: PB005843



 Cinchonine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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=CC1CN2CCC1CC2C(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-QHQSXHFQSA-N CH$LINK: PUBCHEM CID:8350
AC$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 //