ACCESSION: MSBNK-RIKEN_NPDepo-CB000183
RECORD_TITLE: Lycoctonine; 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): C25H41NO7
COMMENT: Bottle Name:Lycoctonine
COMMENT: PRIME Parent Name:Lycoctonine
COMMENT: PRIME in-house No.:V0307
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: (1S,4S,9S,13S,16S,18S,5R,8R)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.1(2,5).0(1,10).0(3,8).0(13,17))nonadecane-8,9-diol
CH$NAME: Lycoctonine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₅H₄₁NO₇
CH$EXACT_MASS: 467.608
CH$SMILES: CCN1C[C@]2(CO)CC[C@H](OC)C34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)C(O)([C@@H](OC)C32)[C@@H]14
CH$IUPAC: InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14?,15+,16+,17?,18+,19?,20+,21+,22+,23-,24?,25?/m1/s1
CH$LINK: CAS 26000-17-9
CH$LINK: CHEMSPIDER 90281 390348 10145862
CH$LINK: INCHIKEY YOTUXHIWBVZAJQ-AKOUUINKSA-N

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$SPLASH: splash10-014i-0000900000-4e522ad23b92465f8833
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  403.6000 227605.1719 24
  403.7000 344491.3125 37
  403.8000 376126.9063 40
  403.9000 353925.3438 38
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  435.5000 211070.6250 22
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  471.4000 252651.3594 26
//