ACCESSION: MSBNK-RIKEN_NPDepo-NGA00836
RECORD_TITLE: Emetine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-001i-0020900000-937c32a5aaac8a8e2777
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  193.8 2.34 2
  193.9 3.88 3
  194.0 5.4 5
  194.1 6.23 6
  194.2 6.16 6
  194.3 5.36 5
  194.4 4.02 4
  194.5 2.32 2
  245.5 1.33 1
  245.6 2.74 2
  245.7 5.39 5
  245.8 9.26 9
  245.9 13.65 13
  246.0 17.36 17
  246.1 19.37 19
  246.2 19.17 19
  246.3 16.77 16
  246.4 12.62 12
  246.5 7.68 7
  246.6 3.34 3
  273.6 1.63 1
  273.7 2.79 2
  273.8 4.62 4
  273.9 6.73 6
  274.0 8.74 8
  274.1 10.59 10
  274.2 11.94 11
  274.3 11.68 11
  274.4 8.94 8
  274.5 4.64 4
  274.6 1.03 1
  463.7 2.37 2
  463.8 3.53 3
  463.9 5.02 5
  464.0 6.64 6
  464.1 8.08 8
  464.2 9.09 9
  464.3 9.51 9
  464.4 9.03 9
  464.5 7.25 7
  464.6 4.44 4
  464.7 1.8 1
  480.3 1.22 1
  480.4 3.23 3
  480.5 6.2 6
  480.6 9.91 9
  480.7 15.08 15
  480.8 23.87 23
  480.9 38.33 38
  481.0 57.57 57
  481.1 77.22 77
  481.2 92.34 92
  481.3 100.0 99
  481.4 98.08 97
  481.5 83.97 83
  481.6 58.16 58
  481.7 28.41 28
  481.8 5.99 5
  481.9 0.0 0
//