ACCESSION: MSBNK-RIKEN_NPDepo-CB000282
RECORD_TITLE: 16-Deethylindanomycin; 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, Pyrans

CH$NAME: 16-Deethylindanomycin
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C₂₉H₃₉NO₄
CH$EXACT_MASS: 465.6385
CH$SMILES: CC/C(=C\C=C\C1C=CC2CCCC2C1C(=O)c1ccc[nH]1)C1OC(C(C)C(=O)O)CCC1C
CH$IUPAC: InChI=1S/C29H39NO4/c1-4-20(28-18(2)13-16-25(34-28)19(3)29(32)33)8-5-10-22-15-14-21-9-6-11-23(21)26(22)27(31)24-12-7-17-30-24/h5,7-8,10,12,14-15,17-19,21-23,25-26,28,30H,4,6,9,11,13,16H2,1-3H3,(H,32,33)/b10-5+,20-8+
CH$LINK: CAS 117615-33-5
CH$LINK: CHEMSPIDER 4947831
CH$LINK: INCHIKEY HSZFOQSMGNAIJM-RVLOVFQDSA-N
CH$LINK: PUBCHEM CID:5331859

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$SPLASH: splash10-014i-0000900000-d4980f308635dc62f44d
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
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//