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MassBank Record: BML80625

8-benzyl-9,10-dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline; LC-ESI-QTOF; MS; POSITIVE

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

ACCESSION: BML80625
RECORD_TITLE: 8-benzyl-9,10-dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline; 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 0.995

CH$NAME: 8-benzyl-9,10-dimethoxy-5,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C27H25NO4
CH$EXACT_MASS: 427.178358
CH$SMILES: COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2CC6=CC=CC=C6)OCO5)OC
CH$IUPAC: InChI=1S/C27H25NO4/c1-29-23-9-8-19-13-21-20-15-25-24(31-16-32-25)14-18(20)10-11-28(21)22(26(19)27(23)30-2)12-17-6-4-3-5-7-17/h3-9,13-15,22H,10-12,16H2,1-2H3
CH$LINK: CHEMSPIDER 2638661
CH$LINK: PUBCHEM CID:3393977
CH$LINK: INCHIKEY NCGZRLGSEHVTTI-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 7.291
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-004i-0000900000-d2911d9140a6078a7b50
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  428.1856765 36813 999
//

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