MassBank Record: CB000386



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

ACCESSION: CB000386
RECORD_TITLE: 2-Deoxycrustecdysone; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: SubCategory_DNP: : The sterols, Cholestanes

CH$NAME: 2-Deoxycrustecdysone CH$COMPOUND_CLASS: Steroids CH$FORMULA: C27H44O6 CH$EXACT_MASS: 464.64813000000004 CH$SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C CH$IUPAC: InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17?,19-,21?,22+,24+,25+,26+,27+/m0/s1 CH$LINK: CAS 17942-08-4 CH$LINK: INCHIKEY JNTQSSGVHLUIBL-WJVNIYTESA-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-0001900002-73da426a3c6852d5b111 PK$NUM_PEAK: 215 PK$PEAK: m/z int. rel.int. 286.8000 94954.4609 27 286.9000 94343.9375 27 287.0000 92878.7188 27 287.1000 104112.0938 30 287.2000 110217.1797 32 287.3000 254337.9219 76 287.4000 123485.5625 36 287.5000 79284.7344 23 354.5000 143062.5625 42 354.6000 334843.7188 101 354.7000 547911.3125 166 354.8000 638795.5625 193 354.9000 776933.3750 235 355.0000 736680.5625 223 355.1000 734971.1250 223 355.2000 824512.3750 250 355.3000 706033.0000 214 355.4000 589507.1250 178 355.5000 462277.1563 139 355.6000 252832.0156 76 355.7000 185920.2656 55 355.8000 224219.5000 67 355.9000 224667.2188 67 356.0000 205782.1563 61 356.1000 216242.1875 64 356.2000 190967.1563 57 356.3000 346728.2500 104 356.4000 167767.8125 50 356.5000 134189.8125 39 410.6000 110257.8750 32 410.7000 191455.5313 57 410.8000 259832.5469 78 410.9000 266955.1250 80 411.0000 289503.2813 87 411.1000 232685.2188 69 411.2000 294509.4063 88 411.3000 254785.6094 76 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