MassBank Record: BML80063

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(19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate; LC-APCI-QTOF; MS; NEGATIVE
Mass Spectrum
Chemical Structure
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RECORD_TITLE: (19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate; LC-APCI-QTOF; MS; NEGATIVE
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.480

CH$NAME: (19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate CH$COMPOUND_CLASS: N/A CH$FORMULA: C27H40O5 CH$EXACT_MASS: 444.287574 CH$SMILES: CC(=O)C12CCCCC1CC3C2(CCC4C3CC(=O)C5(C4(CCC(C5)OC(=O)C)C)O)C CH$IUPAC: InChI=1S/C27H40O5/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23(30)27(31)15-19(32-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-22,31H,5-15H2,1-4H3 CH$LINK: CHEMSPIDER 21474589 CH$LINK: PUBCHEM CID:4008455 CH$LINK: INCHIKEY DMAXEADUOQCSHM-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-APCI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.876 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-004i-0000900000-f33a91fd7b9e8acef5b0 PK$NUM_PEAK: 1 PK$PEAK: m/z int. 479.257002 516984 999 //