ACCESSION: MSBNK-RIKEN_NPDepo-CB000252
RECORD_TITLE: Kokanidin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins, Coumarin terpenoids
CH$NAME: Kokanidin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C26H34O6
CH$EXACT_MASS: 442.5573
CH$SMILES: CC(=O)OC1CC[C@]2(C)C(CC[C@@](C)(O)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C
CH$IUPAC: InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20?,21-,22?,25+,26+/m0/s1
CH$LINK: INCHIKEY
RIPKCRCUFJSKKD-FBQVDBQASA-N
CH$LINK: PUBCHEM
CID:126961508
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: splash10-001i-0007900030-edbfbf25970b0e0b6a78
PK$NUM_PEAK: 229
PK$PEAK: m/z int. rel.int.
117.1000 79031.9531 22
162.4000 134483.2969 39
162.5000 263808.3125 78
162.6000 343577.2188 102
162.7000 331602.6250 99
162.8000 353340.9688 105
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203.6000 87874.6875 25
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