ACCESSION: MSBNK-RIKEN_NPDepo-CB000056
RECORD_TITLE: Scopadonnine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from ornithine, Tropane alkaloids

CH$NAME: Scopadonnine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₄H₃₈N₂O₆
CH$EXACT_MASS: 570.6918
CH$SMILES: CN1C2CC(OC(=O)C3CCC(C(=O)OC4CC5C6OC6C(C4)N5C)(c4ccccc4)c4ccccc43)CC1C1OC12
CH$IUPAC: InChI=1S/C34H38N2O6/c1-35-24-14-19(15-25(35)29-28(24)41-29)39-32(37)22-12-13-34(18-8-4-3-5-9-18,23-11-7-6-10-21(22)23)33(38)40-20-16-26-30-31(42-30)27(17-20)36(26)2/h3-11,19-20,22,24-31H,12-17H2,1-2H3
CH$LINK: CAS 545-85-7 6882-53-7
CH$LINK: INCHIKEY DZKBRKKSFHBYIN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3738803

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$SPLASH: splash10-000i-0590000000-b93444d68e08f8a4fed1
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
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//