MassBank Record: MSBNK-Washington_State_Univ-BML00820
ACCESSION: MSBNK-Washington_State_Univ-BML00820
RECORD_TITLE: phenyl(1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinolin-7-yl)methanone; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
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 1.437
CH$NAME: phenyl(1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinolin-7-yl)methanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H27NO5
CH$EXACT_MASS: 457.188923
CH$SMILES: CN1CCC2=CC(=C(C3=C2C1=C(C4=CC(=C(C=C43)OC)OC)C(=O)C5=CC=CC=C5)OC)OC
CH$IUPAC: InChI=1S/C28H27NO5/c1-29-12-11-17-13-22(33-4)28(34-5)24-18-14-20(31-2)21(32-3)15-19(18)25(26(29)23(17)24)27(30)16-9-7-6-8-10-16/h6-10,13-15H,11-12H2,1-5H3
CH$LINK: CHEMSPIDER
5883850
CH$LINK: PUBCHEM
CID:7566702
CH$LINK: INCHIKEY
MYSNZENUPZGNLK-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.537
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 458
MS$FOCUSED_ION: PRECURSOR_M/Z 458.1962
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0000900000-1f824fd1723c750b4303
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
339.1579 24 10
352.1142 25 10
353.1536 33 13
367.1421 193 79
380.1448 28 11
409.1605 74 30
428.1608 25 10
440.1815 136 56
441.1842 107 44
442.1661 48 20
443.1699 176 72
457.1853 659 269
457.2421 53 22
458.1906 2448 999
//