ACCESSION: MSBNK-IPB_Halle-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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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
//