ACCESSION: MSBNK-RIKEN_NPDepo-CB000011
RECORD_TITLE: Dubinidine; 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 anthranilic acid, Quinoline alkaloids
CH$NAME: Dubinidine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C15H17NO4
CH$EXACT_MASS: 275.307
CH$SMILES: COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2
CH$IUPAC: InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3
CH$LINK: CAS
22964-77-8
CH$LINK: CHEMSPIDER
391202
CH$LINK: INCHIKEY
NETGEQWGGLFVRL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30331995
CH$LINK: PUBCHEM
CID:442897
AC$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$SPLASH: splash10-004i-0190000000-d9f49baf539b784e49ca
PK$NUM_PEAK: 235
PK$PEAK: m/z int. rel.int.
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