MassBank Record: NGA01939



 16-Deethylindanomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01939
RECORD_TITLE: 16-Deethylindanomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0gb9-1120900000-0849f40e5eb1637c9834 PK$NUM_PEAK: 131 PK$PEAK: m/z int. rel.int. 93.3 1.96 1 93.4 3.88 3 93.5 6.43 6 93.6 9.56 9 93.7 14.04 14 93.8 20.3 20 93.9 26.73 26 94.0 30.42 30 94.1 30.21 30 94.2 27.57 27 94.3 23.57 23 94.4 17.47 17 94.5 9.47 9 94.6 2.53 2 156.4 1.79 1 156.5 3.61 3 156.6 6.29 6 156.7 10.31 10 156.8 16.51 16 156.9 24.65 24 157.0 32.37 32 157.1 36.56 36 157.2 35.45 35 157.3 29.0 28 157.4 18.76 18 157.5 8.13 8 157.6 1.05 1 225.4 3.36 3 225.5 5.69 5 225.6 8.3 8 225.7 12.05 12 225.8 18.96 18 225.9 29.09 29 226.0 39.06 39 226.1 44.85 44 226.2 45.15 45 226.3 40.77 40 226.4 32.25 32 226.5 20.41 20 226.6 8.52 8 226.7 0.87 0 237.7 2.36 2 237.8 3.92 3 237.9 5.66 5 238.0 7.22 7 238.1 8.35 8 238.2 8.69 8 238.3 7.74 7 238.4 5.45 5 238.5 2.71 2 251.7 2.37 2 251.8 3.93 3 251.9 5.94 5 252.0 6.96 6 252.1 6.47 6 252.2 5.35 5 252.3 4.47 4 252.4 3.69 3 252.5 2.43 2 293.9 1.98 1 294.0 3.33 3 294.1 4.79 4 294.2 5.75 5 294.3 5.71 5 294.4 4.46 4 294.5 2.45 2 403.4 1.18 1 403.5 2.34 2 403.6 4.01 4 403.7 7.02 7 403.8 12.95 12 403.9 22.81 22 404.0 36.05 36 404.1 50.91 50 404.2 64.56 64 404.3 72.85 72 404.4 71.65 71 404.5 59.62 59 404.6 39.98 39 404.7 19.48 19 404.8 5.44 5 404.9 0.0 0 421.8 0.97 0 421.9 2.18 2 422.0 4.26 4 422.1 6.51 6 422.2 7.99 7 422.3 8.24 8 422.4 7.32 7 422.5 5.43 5 422.6 3.05 3 429.7 1.36 1 429.8 2.63 2 429.9 4.19 4 430.0 5.44 5 430.1 6.13 6 430.2 6.64 6 430.3 7.15 7 430.4 6.88 6 430.5 5.1 5 430.6 2.42 2 447.5 0.83 0 447.6 2.18 2 447.7 4.88 4 447.8 8.91 8 447.9 13.59 13 448.0 18.38 18 448.1 23.33 23 448.2 28.06 28 448.3 31.13 31 448.4 30.6 30 448.5 25.25 25 448.6 16.05 16 448.7 6.48 6 448.8 0.47 0 465.4 1.08 1 465.5 3.22 3 465.6 6.72 6 465.7 11.46 11 465.8 19.4 19 465.9 33.62 33 466.0 53.78 53 466.1 74.82 74 466.2 91.23 91 466.3 100.0 99 466.4 98.64 98 466.5 84.19 84 466.6 57.68 57 466.7 27.68 27 466.8 5.52 5 466.9 0.0 0 //