MassBank Record: CB000282



 16-Deethylindanomycin; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000282
RECORD_TITLE: 16-Deethylindanomycin; LC-ESI-QQQ; MS; [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: 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. 156.5000 95014.0313 21 156.6000 135951.7344 30 156.7000 147999.7031 33 156.8000 160504.2188 36 156.9000 155152.3906 34 157.0000 150358.5625 33 157.1000 158119.9844 35 157.2000 121418.1016 27 157.3000 115305.3438 25 225.4000 121570.2813 27 225.5000 175570.5000 39 225.6000 238067.7500 54 225.7000 257395.1875 58 225.8000 256405.9844 58 225.9000 263837.6875 60 226.0000 270356.2500 61 226.1000 300970.7813 68 226.2000 249608.4063 56 226.3000 250191.7813 56 226.4000 258688.7656 58 226.5000 140872.3750 31 403.5000 120251.3516 26 403.6000 271320.0938 61 403.7000 396948.6563 90 403.8000 408210.2813 93 403.9000 446814.5625 102 404.0000 424164.4063 97 404.1000 435578.1875 99 404.2000 413739.7188 94 404.3000 402757.0625 92 404.4000 373131.7500 85 404.5000 317077.0000 72 404.6000 189368.5781 42 404.7000 167073.5313 37 404.8000 139502.7031 31 404.9000 144423.3438 32 405.0000 149572.2813 33 405.1000 137042.3906 30 405.2000 138767.1563 31 405.3000 128849.7891 28 405.4000 115457.5313 25 405.5000 109167.2266 24 421.7000 101887.7031 22 421.8000 106833.7031 23 421.9000 108736.0156 24 422.0000 134226.9844 30 422.1000 120504.9766 26 422.2000 123776.9453 27 422.3000 124309.6016 27 422.4000 106554.7031 23 447.5000 174606.6719 39 447.6000 288948.2188 65 447.7000 365877.6250 83 447.8000 450365.5000 103 447.9000 475552.1250 109 448.0000 415033.2813 95 448.1000 406029.0000 93 448.2000 393575.1875 90 448.3000 380487.2813 87 448.4000 341832.3438 78 448.5000 246006.6719 56 448.6000 164004.4688 37 448.7000 149191.8125 33 448.8000 157511.2500 35 448.9000 151652.1406 34 449.0000 125729.9844 28 449.1000 130092.6484 29 449.2000 189114.9531 42 449.3000 194492.1563 44 449.4000 105514.7813 23 465.4000 514967.9375 118 465.5000 1392820.3750 321 465.6000 2817904.2500 651 465.7000 3863490.0000 894 465.8000 4057803.7500 939 465.9000 4216380.5000 975 466.0000 4315707.0000 999 466.1000 4183737.2500 968 466.2000 4094963.2500 947 466.3000 3797644.2500 878 466.4000 3607185.2500 834 466.5000 2364824.7500 546 466.6000 1739649.5000 402 466.7000 1784950.1250 412 466.8000 1915093.3750 442 466.9000 1879228.3750 434 467.0000 1916868.7500 443 467.1000 1841638.5000 425 467.2000 1819698.6250 420 467.3000 1721412.8750 397 467.4000 1516014.1250 350 467.5000 927363.3750 213 467.6000 518848.7188 119 467.7000 462362.6875 106 467.8000 537389.7500 123 467.9000 492393.8750 113 468.0000 432027.2188 99 468.1000 409098.0938 93 468.2000 406764.5313 93 468.3000 382617.9063 87 468.4000 308047.3750 70 468.5000 178005.4688 40 468.6000 148126.5156 33 468.7000 104804.5859 23 931.5000 97981.6328 21 947.5000 155000.2031 34 947.6000 235201.5625 53 947.7000 262341.1875 59 947.8000 318497.3750 72 947.9000 351901.9063 80 948.0000 389922.8125 89 948.1000 380461.9375 87 948.2000 381501.8438 87 948.3000 410518.4063 94 948.4000 353322.3438 80 948.5000 379041.5938 86 948.6000 270229.4375 61 948.7000 230991.1406 52 948.8000 227617.7031 51 948.9000 232766.6250 52 949.0000 228657.6250 51 949.1000 242506.4688 55 949.2000 245296.4844 55 949.3000 270533.8438 61 949.4000 201543.3594 45 949.5000 194086.3438 43 949.6000 117537.3828 26 //