ACCESSION: MSBNK-RIKEN_NPDepo-CB000114
RECORD_TITLE: Emetine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C29H40N2O4
COMMENT: Bottle Name:Emetine dihydrochloride
COMMENT: PRIME Parent Name:Emetine
COMMENT: PRIME in-house No.:V0282
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Emetine alkaloids
CH$NAME: 6',7',10,11-Tetramethoxyemetan
CH$NAME: Cephaeline methyl ether
CH$NAME: Methyl cephaeline
CH$NAME: Emetine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C29H40N2O4
CH$EXACT_MASS: 480.6531
CH$SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
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: CAS
483-18-1
CH$LINK: CHEMSPIDER
9802
CH$LINK: INCHIKEY
AUVVAXYIELKVAI-CKBKHPSWSA-N
CH$LINK: COMPTOX
DTXSID5022980
CH$LINK: PUBCHEM
CID:10219
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0390200000-c31383d85d86d9b1b51c
PK$NUM_PEAK: 341
PK$PEAK: m/z int. rel.int.
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109.5000 247864.4063 44
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