MassBank Record: MSBNK-RIKEN_NPDepo-CB000174
ACCESSION: MSBNK-RIKEN_NPDepo-CB000174
RECORD_TITLE: Delsemine A; 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: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid
CH$NAME: Delsemine A
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C37H53N3O10
CH$EXACT_MASS: 699.8491
CH$SMILES: CCN1CC2(COC(=O)c3ccccc3N=C(O)C(C)CC(=N)O)CC[C@@H](OC)C34C5C[C@@H]6C(OC)C[C@@](O)(C5[C@H]6OC)C(O)([C@@H](OC)C23)[C@@H]14
CH$IUPAC: InChI=1S/C37H53N3O10/c1-7-40-17-34(18-50-32(43)20-10-8-9-11-23(20)39-31(42)19(2)14-26(38)41)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)40)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H2,38,41)(H,39,42)/t19?,21-,22?,24?,25-,27?,28+,29?,30+,33+,34?,35-,36?,37?/m1/s1
CH$LINK: CAS
6887-42-9
CH$LINK: CHEMSPIDER
4475548
CH$LINK: INCHIKEY
NXAZXMKMGPWXII-IGHBFZKASA-N
AC$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$SPLASH: splash10-0udi-0101012900-b1c9046deeff5bb3bdbe
PK$NUM_PEAK: 133
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//