ACCESSION: MSBNK-RIKEN_NPDepo-CB000281
RECORD_TITLE: Physodic acid; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe, Heterocyclic compounds, Dibenzoxepins

CH$NAME: Physodic acid
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C₂₆H₃₀O₈
CH$EXACT_MASS: 470.5242
CH$SMILES: CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2
CH$IUPAC: InChI=1S/C26H30O8/c1-3-5-7-9-16(27)11-15-12-17(28)13-20-22(15)26(32)34-21-14-19(29)23(25(30)31)18(24(21)33-20)10-8-6-4-2/h12-14,28-29H,3-11H2,1-2H3,(H,30,31)
CH$LINK: CAS 84-24-2
CH$LINK: CHEMSPIDER 59174
CH$LINK: INCHIKEY KVTYWHGIZSCFLG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40232883
CH$LINK: PUBCHEM CID:65751

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$SPLASH: splash10-00di-0000900000-cc0568b2d273a72968ba
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
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//