ACCESSION: MSBNK-Washington_State_Univ-BML00840
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 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 428
MS$FOCUSED_ION: PRECURSOR_M/Z 458.1962
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0pkl-0029300000-0e4d574448fba4494248
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  105.0329 253 611
  252.0969 24 58
  263.0868 29 70
  264.0999 35 84
  265.0912 52 125
  265.112 32 77
  266.0728 43 104
  266.1282 20 48
  279.0886 50 121
  279.1219 28 68
  280.0937 105 253
  281.0961 46 111
  291.0867 25 60
  292.094 51 123
  293.1021 131 316
  293.1432 24 58
  294.1067 66 159
  295.1195 107 258
  296.1157 31 75
  306.1124 27 65
  307.1094 37 89
  307.1313 54 130
  308.0886 176 425
  309.1 46 111
  320.1043 29 70
  321.0971 56 135
  322.1056 127 306
  323.1082 139 335
  324.1163 147 355
  334.1136 59 142
  336.1171 70 169
  337.0942 51 123
  338.1369 224 541
  338.1906 21 51
  339.1417 20 48
  349.1306 23 56
  350.1001 37 89
  351.106 38 92
  352.115 240 579
  352.153 56 135
  353.1494 34 82
  354.137 31 75
  356.1255 24 58
  364.1356 36 87
  365.1396 36 87
  366.1019 24 58
  366.1436 155 374
  366.1709 20 48
  367.1425 111 268
  368.1185 27 65
  368.1463 22 53
  370.0984 23 56
  378.1007 23 56
  380.1381 27 65
  382.1053 25 60
  382.1372 29 70
  383.1302 40 97
  384.1287 61 147
  385.1294 42 101
  394.1431 178 430
  395.1393 109 263
  396.1161 21 51
  396.1471 73 176
  397.163 22 53
  398.1379 29 70
  399.1417 88 212
  400.1448 33 80
  409.1667 117 282
  410.1405 83 200
  410.1602 81 195
  410.1887 43 104
  411.1346 26 63
  411.1595 33 80
  412.1175 43 104
  413.1102 35 84
  414.1676 35 84
  425.1512 21 51
  426.1299 51 123
  426.1585 29 70
  427.1299 31 75
  428.1455 414 999
  428.2151 27 65
  442.1643 86 208
  443.1705 75 181
//