MassBank Record: BML00047

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(19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[11.8.0.0<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate; LC-ESI-QTOF; MS2; CE 10 ev; [M+CH3COOH-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00047
RECORD_TITLE: (19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[11.8.0.0<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate; LC-ESI-QTOF; MS2; CE 10 ev; [M+CH3COOH-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.479

CH$NAME: (19R)-9-acetyl-19-hydroxy-10,14-dimethyl-20-oxopentacyclo[11.8.0.0<2,10>.0<4,9 >.0<14,19>]henicos-17-yl acetate
CH$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-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
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 10.844
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 503
MS$FOCUSED_ION: PRECURSOR_M/Z 503.3009
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0000090000-f14576d9fe8981786cd8
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  106.5544 23 11
  156.7755 22 10
  173.5721 25 12
  240.935 24 11
  243.9112 24 11
  310.4407 23 11
  339.1667 22 10
  383.2585 166 78
  443.2731 194 91
  503.2993 2138 999
//