MassBank Record: NGA01937



 16-Deethylindanomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01937
RECORD_TITLE: 16-Deethylindanomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Microbe, Heterocyclic compounds, Pyrans

CH$NAME: 16-Deethylindanomycin CH$COMPOUND_CLASS: Carbohydrates CH$FORMULA: C29H39NO4 CH$EXACT_MASS: 465.63848 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: PUBCHEM CID:4947831 CH$LINK: INCHIKEY HSZFOQSMGNAIJM-RVLOVFQDSA-N
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0000900000-ae0bd749e80cad63dcaa PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 465.4 0.48 0 465.5 1.95 1 465.6 5.08 5 465.7 11.12 11 465.8 21.81 21 465.9 38.04 38 466.0 58.41 58 466.1 79.02 78 466.2 94.51 94 466.3 100.0 99 466.4 92.81 92 466.5 73.48 73 466.6 46.67 46 466.7 20.66 20 466.8 3.43 3 //