MassBank Record: PB005844



 Cinchonine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005844
RECORD_TITLE: Cinchonine; LC-ESI-QTOF; MS2; CE:30 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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-069v-0980000000-7f7e6c715b0f97acf5bd PK$NUM_PEAK: 301 PK$PEAK: m/z int. rel.int. 100.495 10.010 0 104.023 20.020 1 110.104 10.010 0 115.007 10.010 0 115.052 500.500 49 116.058 30.030 2 116.069 10.010 0 117.052 120.120 11 117.068 60.060 5 117.688 10.010 0 117.766 10.010 0 118.064 130.130 12 119.069 30.030 2 119.082 10.010 0 120.078 350.350 34 121.062 10.010 0 121.086 60.060 5 122.094 160.160 15 123.095 30.030 2 124.109 170.170 16 124.122 50.050 4 125.116 10.010 0 127.052 20.020 1 128.048 1201.201 119 129.038 20.020 1 129.058 540.540 53 129.130 10.010 0 130.063 7287.287 727 130.123 20.020 1 131.065 640.641 63 132.043 10.010 0 132.079 430.430 42 132.106 10.010 0 132.902 10.010 0 133.047 60.060 5 133.087 30.030 2 133.965 10.010 0 134.094 1511.512 150 135.100 320.320 31 136.111 720.721 71 137.114 40.040 3 138.124 190.190 18 138.537 10.010 0 139.027 20.020 1 139.063 10.010 0 140.051 170.170 16 140.095 10.010 0 141.055 40.040 3 141.384 10.010 0 142.012 20.020 1 142.063 5265.265 525 142.136 10.010 0 143.070 3313.313 330 143.273 10.010 0 144.077 1981.982 197 145.057 30.030 2 145.081 160.160 15 145.395 10.010 0 146.060 180.180 17 146.087 60.060 5 146.113 10.010 0 148.067 10.010 0 148.106 40.040 3 151.048 10.010 0 152.060 50.050 4 152.104 20.020 1 152.740 10.010 0 153.070 30.030 2 153.173 10.010 0 154.063 3773.774 376 154.091 20.020 1 155.069 1241.241 123 156.047 20.020 1 156.078 5305.305 529 157.042 10.010 0 157.080 650.651 64 157.117 10.010 0 157.693 10.010 0 158.058 690.691 68 158.079 10.010 0 158.114 40.040 3 159.066 1251.251 124 159.459 20.020 1 160.071 140.140 13 161.074 10.010 0 164.100 10.010 0 165.072 50.050 4 166.064 1391.391 138 166.120 630.631 62 166.217 20.020 1 166.270 10.010 0 167.071 4084.084 407 167.134 30.030 2 167.990 10.010 0 168.078 6456.457 644 168.143 10.010 0 168.181 30.030 2 168.210 10.010 0 168.726 10.010 0 169.078 1721.722 171 170.062 200.200 19 170.089 520.520 51 170.148 10.010 0 171.089 320.320 31 171.115 10.010 0 172.075 1611.612 160 172.101 20.020 1 173.081 100.100 9 179.073 220.220 21 179.897 10.010 0 180.079 2792.793 278 180.143 10.010 0 180.425 10.010 0 181.078 2062.062 205 181.147 10.010 0 181.369 10.010 0 181.764 20.020 1 182.088 1431.431 142 182.195 10.010 0 183.086 970.971 96 183.107 30.030 2 184.074 1701.702 169 184.120 30.030 2 184.139 10.010 0 185.080 200.200 19 185.111 50.050 4 186.093 90.090 8 187.015 10.010 0 187.546 10.010 0 190.454 10.010 0 191.073 320.320 31 191.189 10.010 0 192.078 690.691 68 192.137 10.010 0 192.753 20.020 1 193.085 850.851 84 193.147 10.010 0 194.092 1691.692 168 195.094 950.951 94 196.106 1341.341 133 196.171 10.010 0 197.104 920.921 91 197.255 10.010 0 198.090 80.080 7 198.117 30.030 2 199.095 10.010 0 199.127 10.010 0 200.095 20.020 1 202.068 10.010 0 203.068 100.100 9 204.078 2182.182 217 204.145 30.030 2 205.085 1081.081 107 205.177 10.010 0 205.239 10.010 0 205.437 10.010 0 206.091 2352.352 234 206.182 10.010 0 206.253 10.010 0 207.094 1311.311 130 207.157 10.010 0 207.942 10.010 0 207.994 10.010 0 208.106 1361.361 135 208.140 10.010 0 208.194 10.010 0 208.932 10.010 0 209.077 10.010 0 209.106 1101.101 109 209.169 10.010 0 210.112 500.500 49 210.148 10.010 0 211.113 150.150 14 212.104 160.160 15 213.098 20.020 1 213.895 10.010 0 214.062 10.010 0 214.118 230.230 22 215.083 30.030 2 215.167 10.010 0 216.077 190.190 18 216.954 10.010 0 217.087 900.901 89 217.120 10.010 0 218.091 2222.222 221 218.160 30.030 2 219.096 1941.942 193 220.104 2132.132 212 221.105 3013.013 300 221.175 40.040 3 221.205 20.020 1 221.237 20.020 1 221.392 10.010 0 222.114 2662.663 265 222.186 20.020 1 222.984 20.020 1 223.118 2212.212 220 224.130 590.591 58 224.155 20.020 1 225.142 60.060 5 225.176 10.010 0 226.149 10.010 0 228.079 10.010 0 229.089 10.010 0 229.612 20.020 1 230.094 330.330 32 231.099 390.390 38 232.107 1371.371 136 232.554 10.010 0 233.109 1181.181 117 233.223 30.030 2 233.605 10.010 0 234.123 3293.293 328 234.203 10.010 0 234.942 10.010 0 235.120 5215.215 520 235.223 60.060 5 236.065 10.010 0 236.129 2012.012 200 236.246 10.010 0 236.896 20.020 1 237.134 260.260 25 238.151 370.370 36 238.218 20.020 1 239.018 20.020 1 239.139 30.030 2 240.138 80.080 7 242.947 10.010 0 244.109 290.290 28 244.154 10.010 0 245.111 110.110 10 246.124 480.480 47 247.121 740.741 73 248.136 1641.642 163 249.138 820.821 81 250.142 220.220 21 251.105 10.010 0 251.149 40.040 3 251.915 30.030 2 252.133 660.661 65 252.349 10.010 0 252.912 20.020 1 252.950 10.010 0 253.140 70.070 6 254.906 10.010 0 256.652 10.010 0 258.118 20.020 1 258.919 10.010 0 259.115 10.010 0 260.132 80.080 7 260.194 10.010 0 261.133 330.330 32 261.332 10.010 0 261.925 10.010 0 262.140 160.160 15 263.149 50.050 4 264.129 10.010 0 265.167 130.130 12 266.118 20.020 1 266.151 500.500 49 267.168 160.160 15 268.897 10.010 0 271.103 10.010 0 271.562 20.020 1 272.168 10.010 0 274.902 10.010 0 275.149 250.250 24 276.127 10.010 0 276.156 50.050 4 276.901 10.010 0 277.165 10000.000 999 277.357 10.010 0 278.066 20.020 1 278.168 1571.572 156 278.231 20.020 1 279.156 10.010 0 293.158 10.010 0 295.176 9889.890 987 295.400 20.020 1 295.510 30.030 2 295.543 10.010 0 296.178 1781.782 177 296.259 10.010 0 296.313 10.010 0 296.345 20.020 1 296.812 20.020 1 309.897 10.010 0 312.364 10.010 0 332.598 10.010 0 370.432 10.010 0 381.019 10.010 0 386.889 10.010 0 423.405 20.020 1 459.538 10.010 0 470.372 10.010 0 522.975 10.010 0 548.796 20.020 1 611.149 10.010 0 672.206 10.010 0 727.625 10.010 0 858.741 10.010 0 //