MassBank Record: MSBNK-Washington_State_Univ-BML00830
ACCESSION: MSBNK-Washington_State_Univ-BML00830
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 20 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 20 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$SPLASH: splash10-05mo-0004900000-b18774363ef21a5b9178
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
105.0355 38 44
293.1039 22 25
323.1171 20 23
324.125 27 31
337.1137 20 23
338.1338 60 69
339.1385 96 110
352.1184 73 84
352.1609 60 69
353.1651 158 181
367.1395 684 785
367.1826 27 31
367.2145 37 42
380.144 87 100
381.1548 31 36
399.1642 26 30
409.163 59 68
410.1718 87 100
428.144 130 149
428.1922 22 25
440.1816 266 305
441.185 252 289
442.1555 128 147
442.1876 41 47
443.1701 571 655
443.2366 46 53
457.1792 109 125
458.194 871 999
//