ACCESSION: MSBNK-RIKEN_NPDepo-CB000049
RECORD_TITLE: Confoline; 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$NAME: Confoline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₇H₂₁NO₅
CH$EXACT_MASS: 319.3606
CH$SMILES: COc1ccc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C=O)cc1OC
CH$IUPAC: InChI=1S/C17H21NO5/c1-21-15-6-3-11(7-16(15)22-2)17(20)23-14-8-12-4-5-13(9-14)18(12)10-19/h3,6-7,10,12-14H,4-5,8-9H2,1-2H3/t12-,13+,14?
CH$LINK: CAS 76971-33-0
CH$LINK: INCHIKEY KKWQKDSIGOIGIK-PBWFPOADSA-N
CH$LINK: PUBCHEM CID:904900

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$SPLASH: splash10-01bi-0609002000-fdbeccb1c631cbce3580
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  109.5000 259578.5625 28
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//