MassBank Record: PB005911



 Emetine; 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: PB005911
RECORD_TITLE: Emetine; LC-ESI-QTOF; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0000900000-52ea32d78e748efa98cc PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 165.089 10.010 0 177.088 10.010 0 179.105 10.010 0 191.100 10.010 0 192.100 30.030 2 194.116 30.030 2 206.115 20.020 1 220.132 30.030 2 244.132 10.010 0 246.146 590.591 58 247.149 60.060 5 257.149 30.030 2 272.161 70.070 6 273.165 10.010 0 274.176 440.440 43 275.181 50.050 4 286.179 10.010 0 288.192 30.030 2 300.191 40.040 3 464.275 500.500 49 465.279 110.110 10 479.287 50.050 4 480.292 30.030 2 480.767 10.010 0 480.950 10.010 0 481.301 10000.000 999 481.596 10.010 0 481.835 10.010 0 481.979 10.010 0 482.304 2232.232 222 483.308 70.070 6 //