ACCESSION: MSBNK-RIKEN_NPDepo-NGA01937
RECORD_TITLE: 16-Deethylindanomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$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
//