ACCESSION: MSBNK-IPB_Halle-PB005910
RECORD_TITLE: Emetine; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0000900000-ba74da847ef0f1bebdbf
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  246.145 80.080 7
  272.161 10.010 0
  274.176 70.070 6
  464.274 90.090 8
  465.275 20.020 1
  479.289 20.020 1
  480.294 20.020 1
  480.824 10.010 0
  480.977 10.010 0
  481.300 10000.000 999
  481.888 10.010 0
  482.303 2172.172 216
  483.306 70.070 6
//