MassBank Record: BML80063

 (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
Generated by the Chemistry Development Kit ( \n

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 DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, 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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (