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MassBank Record: MSBNK-Washington_State_Univ-BML80115

1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[(2-piperidylethyl)oxycarbonyl]pentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate; LC-ESI-QTOF; MS; POSITIVE

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

ACCESSION: MSBNK-Washington_State_Univ-BML80115
RECORD_TITLE: 1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[(2-piperidylethyl)oxycarbonyl]pentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate; LC-ESI-QTOF; MS; POSITIVE
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 1.459

CH$NAME: 1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[(2-piperidylethyl)oxycarbonyl]pentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C39H61NO5
CH$EXACT_MASS: 623.454974
CH$SMILES: CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)OCCN6CCCCC6)C)C)C)C
CH$IUPAC: InChI=1S/C39H61NO5/c1-26(41)45-31-13-14-37(6)30(34(31,2)3)12-15-39(8)32(37)29(42)24-27-28-25-36(5,17-16-35(28,4)18-19-38(27,39)7)33(43)44-23-22-40-20-10-9-11-21-40/h24,28,30-32H,9-23,25H2,1-8H3
CH$LINK: CHEMSPIDER 2596884
CH$LINK: PUBCHEM CID:3350516
CH$LINK: INCHIKEY VDHYPSXGMGKEHS-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 10.717
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-00di-0000009000-5a82459a43bf230e2ae7
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  624.4622765 1325486 999
  646.444218 27120 20
//

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