ACCESSION: MSBNK-RIKEN_NPDepo-CB000335
RECORD_TITLE: Ugaferin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Organic chemicals, Polycyclic compounds, Naphthalenes
CH$NAME: Ugaferin
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C25H36O7
CH$EXACT_MASS: 448.5615
CH$SMILES: COc1cc(C(=O)O[C@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3C(O)C2C(C)C)cc(OC)c1OC
CH$IUPAC: InChI=1S/C25H36O7/c1-14(2)20-17(11-15(3)9-8-10-25(4)23(32-25)21(20)26)31-24(27)16-12-18(28-5)22(30-7)19(13-16)29-6/h9,12-14,17,20-21,23,26H,8,10-11H2,1-7H3/b15-9-/t17-,20?,21?,23+,25-/m0/s1
CH$LINK: CAS
63026-58-4
CH$LINK: INCHIKEY
JOMAEHBZUXNYRX-LRWPUCEASA-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: splash10-0002-0580900010-b935cc5948af80db3731
PK$NUM_PEAK: 428
PK$PEAK: m/z int. rel.int.
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