MassBank Record: PB005912



 Emetine; 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: PB005912
RECORD_TITLE: Emetine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.03.05, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2501
COMMENT: CONFIDENCE: confident structure

CH$NAME: Emetine CH$NAME: (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C29H40N2O4 CH$EXACT_MASS: 480.29881 CH$SMILES: CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC CH$IUPAC: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 CH$LINK: INCHIKEY AUVVAXYIELKVAI-CKBKHPSWSA-N CH$LINK: PUBCHEM CID:10219
AC$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$SPLASH: splash10-007k-0190400000-03340a80ae4a08cc0763 PK$NUM_PEAK: 140 PK$PEAK: m/z int. rel.int. 131.070 10.010 0 146.071 20.020 1 147.069 40.040 3 150.065 60.060 5 151.074 80.080 7 159.075 10.010 0 160.085 80.080 7 161.083 40.040 3 162.088 140.140 13 163.093 30.030 2 164.081 30.030 2 165.089 740.741 73 166.093 30.030 2 174.068 20.020 1 175.078 10.010 0 176.078 100.100 9 177.088 500.500 49 178.092 50.050 4 179.103 400.400 39 180.105 20.020 1 188.079 20.020 1 188.099 10.010 0 189.088 100.100 9 190.086 110.110 10 191.102 460.460 45 192.099 650.651 64 193.108 80.080 7 194.115 1031.031 102 195.117 90.090 8 201.088 130.130 12 202.103 40.040 3 203.102 200.200 19 204.101 130.130 12 205.107 250.250 24 206.115 500.500 49 207.117 60.060 5 208.129 10.010 0 213.101 10.010 0 214.119 80.080 7 215.107 60.060 5 216.103 50.050 4 217.117 80.080 7 218.116 150.150 14 219.128 30.030 2 220.131 500.500 49 221.131 50.050 4 222.144 30.030 2 226.132 120.120 11 227.109 10.010 0 228.107 80.080 7 229.117 70.070 6 230.116 390.390 38 231.125 220.220 21 232.130 70.070 6 233.140 20.020 1 234.147 10.010 0 239.118 10.010 0 240.132 30.030 2 241.128 20.020 1 242.128 120.120 11 243.132 90.090 8 244.130 410.410 40 245.146 170.170 16 246.145 10000.000 999 247.148 1211.211 120 248.157 80.080 7 254.130 10.010 0 255.128 10.010 0 256.134 120.120 11 257.149 460.460 45 258.146 370.370 36 259.156 120.120 11 260.162 40.040 3 262.178 10.010 0 268.152 10.010 0 269.151 20.020 1 270.146 180.180 17 271.157 70.070 6 272.161 1481.481 147 273.166 290.290 28 274.176 5285.285 527 275.180 690.691 68 276.191 50.050 4 283.163 20.020 1 284.159 110.110 10 285.168 80.080 7 286.176 510.510 50 287.181 80.080 7 288.192 380.380 37 289.196 50.050 4 290.206 10.010 0 298.175 70.070 6 299.180 10.010 0 300.191 410.410 40 301.196 60.060 5 302.208 40.040 3 303.203 50.050 4 338.150 10.010 0 339.153 10.010 0 376.206 10.010 0 404.215 10.010 0 405.240 10.010 0 406.221 20.020 1 407.216 10.010 0 408.212 10.010 0 418.231 20.020 1 419.247 10.010 0 420.241 60.060 5 421.233 10.010 0 422.235 20.020 1 432.248 40.040 3 433.247 20.020 1 434.229 120.120 11 435.241 40.040 3 436.243 330.330 32 437.251 100.100 9 438.260 20.020 1 447.250 10.010 0 448.241 200.200 19 448.351 10.010 0 449.259 100.100 9 450.264 20.020 1 451.255 70.070 6 452.271 60.060 5 453.273 10.010 0 462.260 100.100 9 463.257 20.020 1 464.274 2332.332 232 464.427 10.010 0 465.276 660.661 65 465.398 10.010 0 466.277 50.050 4 479.286 280.280 27 480.293 90.090 8 481.300 6856.857 684 481.484 10.010 0 481.561 10.010 0 482.303 1691.692 168 482.431 10.010 0 483.306 60.060 5 //