MassBank Record: BML80120

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1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[(6-oxo-7,11-diazatricyclo[7.3.1.0<2,7> ]trideca-2,4-dien-11-yl)carbonyl]pentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]do cos-13-en-7-yl acetate; LC-ESI-QTOF; MS; POSITIVE
Mass Spectrum
Chemical Structure
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ACCESSION: BML80120
RECORD_TITLE: 1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[(6-oxo-7,11-diazatricyclo[7.3.1.0<2,7> ]trideca-2,4-dien-11-yl)carbonyl]pentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]do cos-13-en-7-yl acetate; LC-ESI-QTOF; MS; POSITIVE
DATE: 2016.01.19 (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 1.661

CH$NAME: 1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[(6-oxo-7,11-diazatricyclo[7.3.1.0<2,7> ]trideca-2,4-dien-11-yl)carbonyl]pentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]do cos-13-en-7-yl acetate CH$COMPOUND_CLASS: N/A CH$FORMULA: C43H60N2O5 CH$EXACT_MASS: 684.450223 CH$SMILES: CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)N6CC7CC(C6)C8=CC=CC(=O)N8C7)C)C)C)C CH$IUPAC: InChI=1S/C43H60N2O5/c1-26(46)50-34-13-14-41(6)33(38(34,2)3)12-15-43(8)36(41)32(47)21-29-30-22-40(5,17-16-39(30,4)18-19-42(29,43)7)37(49)44-23-27-20-28(25-44)31-10-9-11-35(48)45(31)24-27/h9-11,21,27-28,30,33-34,36H,12-20,22-25H2,1-8H3 CH$LINK: CHEMSPIDER 3475188 CH$LINK: PUBCHEM CID:4267978 CH$LINK: INCHIKEY HMHRTKUVNGAOTQ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.229 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-0a4r-0000005900-f6a083566dc8d0ac2c4d PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 685.4574765 27947 583 707.439418 47849 999 //