MassBank Record: NGA01500



 Lycoctonine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01500
RECORD_TITLE: Lycoctonine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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$EXACT_MASS: 467.60802 CH$SMILES: CCN1C[C@]2(CO)CC[C@H](OC)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@](O)(C13)[C@@H](OC)C24 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$LINK: PUBCHEM CID:90281 390348 10145862 CH$LINK: INCHIKEY YOTUXHIWBVZAJQ-XYUATOPGSA-N
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: splash10-014i-0000900000-1efc6eaacd6a3584a5ad PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 467.4 0.91 0 467.5 2.89 2 467.6 6.18 6 467.7 11.16 11 467.8 19.56 19 467.9 33.83 33 468.0 54.14 54 468.1 76.15 76 468.2 93.04 92 468.3 100.0 99 468.4 95.51 95 468.5 79.65 79 468.6 54.61 54 468.7 27.2 27 468.8 6.61 6 468.9 0.0 0 //