ACCESSION: MSBNK-IPB_Halle-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: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=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$LINK: PUBCHEM CID:10219
CH$LINK: COMPTOX DTXSID5022980

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
//