MassBank Record: BML80120



 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
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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 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
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 //

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