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MassBank Record: BML81833

N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadec a-2(7),3,5-trien-12-yl)methoxy]carboxamide; LC-APCI-QTOF; MS; NEGATIVE

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

ACCESSION: BML81833
RECORD_TITLE: N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadec a-2(7),3,5-trien-12-yl)methoxy]carboxamide; LC-APCI-QTOF; MS; NEGATIVE
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 1.405

CH$NAME: N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadec a-2(7),3,5-trien-12-yl)methoxy]carboxamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C25H29NO4
CH$EXACT_MASS: 407.209658
CH$SMILES: CC1CC2(C3C(C1(COC3C4=CC=CC=C4O2)COC(=O)NC5=CC=CC=C5)C)C
CH$IUPAC: InChI=1S/C25H29NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h4-12,16-17,21-22H,13-15H2,1-3H3,(H,26,27)
CH$LINK: CHEMSPIDER 2123322
CH$LINK: PUBCHEM CID:2846880
CH$LINK: INCHIKEY UONFBIWUOHBYQS-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 10.322
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0006-0000900000-85baab199346b1635940
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  406.2024235 80767 153
  442.179102 526262 999
//

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