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
//