ACCESSION: MSBNK-RIKEN_NPDepo-NGA00833
RECORD_TITLE: Emetine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0000900000-5dc98415795595644e44
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  480.4 1.87 1
  480.5 3.89 3
  480.6 7.1 7
  480.7 12.78 12
  480.8 23.53 23
  480.9 41.12 41
  481.0 63.26 63
  481.1 83.64 83
  481.2 96.41 96
  481.3 100.0 99
  481.4 95.24 95
  481.5 81.4 81
  481.6 57.92 57
  481.7 30.01 29
  481.8 7.7 7
  481.9 0.0 0
//