ACCESSION: MSBNK-IPB_Halle-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=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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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
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  239.139 30.030 2
  240.138 80.080 7
  242.947 10.010 0
  244.109 290.290 28
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  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
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  260.132 80.080 7
  260.194 10.010 0
  261.133 330.330 32
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  262.140 160.160 15
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  264.129 10.010 0
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  266.118 20.020 1
  266.151 500.500 49
  267.168 160.160 15
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  271.103 10.010 0
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  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
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  296.178 1781.782 177
  296.259 10.010 0
  296.313 10.010 0
  296.345 20.020 1
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  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
//