MassBank Record: NGA01940



 16-Deethylindanomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01940
RECORD_TITLE: 16-Deethylindanomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0006-5940200000-899633d3652abe3f340a PK$NUM_PEAK: 328 PK$PEAK: m/z int. rel.int. 93.2 5.02 5 93.3 6.91 6 93.4 11.35 11 93.5 18.23 18 93.6 28.27 28 93.7 44.1 44 93.8 66.09 66 93.9 87.81 87 94.0 100.0 99 94.1 99.56 99 94.2 90.1 90 94.3 74.23 74 94.4 51.72 51 94.5 26.36 26 94.6 7.25 7 106.7 1.86 1 106.8 3.35 3 106.9 5.39 5 107.0 6.62 6 107.1 6.02 6 108.7 3.22 3 108.8 6.01 6 108.9 9.14 9 109.0 10.43 10 109.1 9.44 9 109.2 7.54 7 109.3 5.69 5 109.4 3.69 3 110.4 1.2 1 110.5 2.47 2 110.6 4.51 4 110.7 7.64 7 110.8 12.05 12 110.9 17.11 17 111.0 21.53 21 111.1 23.98 23 111.2 23.28 23 111.3 18.82 18 111.4 11.73 11 111.5 5.08 5 118.6 1.49 1 118.7 3.32 3 118.8 5.39 5 118.9 6.83 6 119.0 7.33 7 119.1 7.32 7 119.2 7.09 7 119.3 6.19 6 119.4 4.26 4 120.5 2.38 2 120.6 3.6 3 120.7 4.64 4 120.8 6.01 6 120.9 8.16 8 121.0 10.54 10 121.1 12.33 12 121.2 13.17 13 121.3 12.57 12 121.4 9.84 9 121.5 5.54 5 121.6 1.81 1 130.5 1.74 1 130.6 3.13 3 130.7 4.83 4 130.8 6.66 6 130.9 8.74 8 131.0 11.05 11 131.1 12.73 12 131.2 12.53 12 131.3 10.19 10 131.4 6.79 6 131.5 3.63 3 138.7 3.99 3 138.8 5.72 5 138.9 8.93 8 139.0 12.34 12 139.1 14.06 14 139.2 13.19 13 139.3 10.25 10 139.4 6.45 6 139.5 2.95 2 144.7 2.22 2 144.8 3.62 3 144.9 5.47 5 145.0 6.94 6 145.1 7.29 7 145.2 6.47 6 145.3 4.98 4 145.6 2.75 2 145.7 4.56 4 145.8 7.19 7 145.9 9.45 9 146.0 10.45 10 146.1 10.02 10 146.2 8.47 8 146.3 6.41 6 146.7 4.43 4 146.8 6.32 6 146.9 7.98 7 147.0 8.59 8 147.1 8.38 8 147.2 8.19 8 147.3 8.07 8 147.4 7.03 7 147.5 4.62 4 148.7 2.0 1 148.8 3.23 3 148.9 5.65 5 149.0 8.56 8 149.1 10.13 10 149.2 9.29 9 149.3 6.87 6 149.4 4.45 4 149.5 2.75 2 156.3 1.04 1 156.4 2.42 2 156.5 4.85 4 156.6 8.1 8 156.7 12.23 12 156.8 18.06 18 156.9 25.58 25 157.0 32.74 32 157.1 37.09 37 157.2 37.58 37 157.3 33.62 33 157.4 24.69 24 157.5 12.87 12 157.6 3.2 3 158.7 2.95 2 158.8 5.6 5 158.9 9.2 9 159.0 11.7 11 159.1 11.56 11 159.2 9.33 9 159.3 6.7 6 159.4 4.55 4 160.8 3.34 3 160.9 5.41 5 161.0 7.6 7 161.1 8.62 8 161.2 7.83 7 161.3 5.54 5 161.4 2.78 2 170.7 2.29 2 170.8 4.02 4 170.9 6.29 6 171.0 7.73 7 171.1 7.07 7 171.2 4.63 4 173.7 4.21 4 173.8 6.21 6 173.9 8.65 8 174.0 10.89 10 174.1 12.25 12 174.2 11.95 11 174.3 9.65 9 174.4 6.04 6 174.5 2.65 2 184.7 1.41 1 184.8 2.92 2 184.9 5.12 5 185.0 6.91 6 185.1 7.35 7 185.2 6.64 6 185.3 5.62 5 185.4 4.59 4 186.8 2.32 2 186.9 3.91 3 187.0 5.5 5 187.1 6.45 6 187.2 6.5 6 187.3 5.71 5 187.4 4.25 4 200.9 2.58 2 201.0 4.53 4 201.1 6.39 6 201.2 7.16 7 201.3 6.42 6 201.4 4.57 4 201.5 2.42 2 213.8 2.37 2 213.9 3.93 3 214.0 4.91 4 214.1 5.16 5 214.2 4.98 4 214.3 4.48 4 214.4 3.6 3 214.5 2.49 2 214.6 1.65 1 214.7 1.38 1 214.8 1.41 1 214.9 1.34 1 215.0 1.15 1 215.1 1.08 1 215.2 1.1 1 215.3 0.97 0 215.4 0.67 0 215.5 0.4 0 215.6 0.22 0 215.7 0.14 0 215.8 0.15 0 215.9 0.23 0 216.0 0.29 0 216.1 0.27 0 216.2 0.2 0 216.3 0.15 0 216.4 0.13 0 216.5 0.12 0 216.6 0.12 0 216.7 0.14 0 216.8 0.22 0 216.9 0.41 0 217.0 0.68 0 217.1 0.91 0 217.2 0.94 0 217.3 0.73 0 217.4 0.41 0 217.5 0.17 0 217.6 0.06 0 217.7 0.06 0 217.8 0.09 0 217.9 0.12 0 218.0 0.17 0 218.1 0.25 0 218.2 0.3 0 218.3 0.26 0 218.4 0.19 0 218.5 0.2 0 218.6 0.37 0 218.7 0.65 0 218.8 0.86 0 218.9 0.92 0 219.0 0.88 0 219.1 0.81 0 219.2 0.69 0 219.3 0.51 0 219.4 0.35 0 219.5 0.3 0 219.6 0.39 0 219.7 0.52 0 219.8 0.66 0 219.9 0.83 0 220.0 1.17 1 220.1 1.63 1 220.2 1.94 1 220.3 1.8 1 220.4 1.21 1 220.5 0.56 0 220.6 0.28 0 220.7 0.39 0 220.8 0.87 0 220.9 1.54 1 221.0 2.15 2 221.1 2.37 2 221.2 2.0 1 221.3 1.23 1 221.4 0.45 0 221.5 0.04 0 221.6 0.01 0 221.7 0.14 0 221.8 0.63 0 221.9 1.29 1 222.0 1.85 1 222.1 2.0 1 222.2 1.7 1 222.3 1.18 1 222.4 0.72 0 222.5 0.48 0 222.6 0.56 0 222.7 1.29 1 222.8 2.74 2 222.9 4.21 4 223.0 4.65 4 223.1 3.8 3 223.8 2.17 2 223.9 3.82 3 224.0 5.22 5 224.1 5.69 5 224.2 4.99 4 224.3 3.44 3 225.4 5.78 5 225.5 6.9 6 225.6 8.46 8 225.7 12.44 12 225.8 21.0 20 225.9 33.93 33 226.0 47.79 47 226.1 57.81 57 226.2 60.3 60 226.3 53.47 53 226.4 38.26 38 226.5 19.74 19 226.6 5.35 5 237.7 3.51 3 237.8 5.48 5 237.9 7.94 7 238.0 10.15 10 238.1 11.26 11 238.2 10.54 10 238.3 8.0 7 238.4 4.69 4 239.8 1.51 1 239.9 2.85 2 240.0 4.29 4 240.1 5.24 5 240.2 4.97 4 240.3 3.44 3 293.7 1.01 1 293.8 2.43 2 293.9 4.56 4 294.0 6.53 6 294.1 7.21 7 294.2 6.18 6 294.3 4.15 4 294.4 2.12 2 403.6 2.12 2 403.7 4.5 4 403.8 9.64 9 403.9 17.89 17 404.0 28.23 28 404.1 38.31 38 404.2 45.51 45 404.3 48.37 48 404.4 46.44 46 404.5 39.36 39 404.6 27.48 27 404.7 13.76 13 404.8 3.12 3 //