ACCESSION: MSBNK-Washington_State_Univ-BML00811
RECORD_TITLE: 1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinoline-7-carbaldehyde; 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 1.273

CH$NAME: 1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinoline-7-carbaldehyde
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₃NO₅
CH$EXACT_MASS: 381.157623
CH$SMILES: CN1CCC2=CC(=C(C3=C2C1=C(C4=CC(=C(C=C43)OC)OC)C=O)OC)OC
CH$IUPAC: InChI=1S/C22H23NO5/c1-23-7-6-12-8-18(27-4)22(28-5)20-14-10-17(26-3)16(25-2)9-13(14)15(11-24)21(23)19(12)20/h8-11H,6-7H2,1-5H3
CH$LINK: CHEMSPIDER 901682
CH$LINK: PUBCHEM CID:1051535
CH$LINK: INCHIKEY IXHDNZKSQDEGGB-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 9.329
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 352
MS$FOCUSED_ION: PRECURSOR_M/Z 382.1649
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0pi3-0097000000-1dbd7b72a12e8d731faf
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  191.0864 21 32
  210.0888 32 49
  218.0952 30 46
  220.0766 23 35
  221.0901 32 49
  224.1 20 31
  237.1052 34 52
  238.0856 83 127
  247.0639 22 34
  247.1016 24 37
  248.0657 28 43
  248.0782 25 38
  248.1024 32 49
  249.0751 36 55
  250.083 124 189
  250.1268 26 40
  251.087 76 116
  252.0973 134 205
  253.1028 31 47
  259.1005 46 70
  260.1036 29 44
  262.0926 30 46
  263.098 71 108
  264.0636 22 34
  264.0988 164 251
  265.0701 72 110
  265.1093 321 490
  265.1462 21 32
  266.0787 163 249
  266.1152 36 55
  274.0869 35 53
  275.0921 48 73
  276.0643 44 67
  276.1049 53 81
  277.0841 32 49
  277.1067 79 121
  278.0781 206 315
  278.1022 106 162
  279.0862 47 72
  279.1195 63 96
  280.0935 309 472
  280.1159 42 64
  280.1339 101 154
  281.1009 128 196
  288.1 39 60
  289.1044 41 63
  290.0732 55 84
  290.1095 105 160
  291.0838 153 234
  291.1209 60 92
  292.0934 171 261
  292.1412 20 31
  293.0611 23 35
  293.1011 471 719
  293.1457 23 35
  294.0703 107 163
  294.0862 78 119
  294.1155 60 92
  295.1198 160 244
  295.1302 38 58
  296.1235 161 246
  306.0738 47 72
  306.1068 165 252
  307.1165 141 215
  308.0929 487 744
  308.1259 170 260
  308.1591 27 41
  309.0957 230 351
  309.1474 31 47
  310.1318 21 32
  318.1074 73 112
  319.0907 51 78
  319.1142 54 82
  320.0897 52 79
  320.1326 37 57
  321.0934 150 229
  322.0898 40 61
  322.1092 75 115
  322.1365 33 50
  323.1109 172 263
  323.1507 21 32
  324.1205 310 474
  324.1443 27 41
  333.1301 103 157
  334.107 82 125
  334.1369 33 50
  336.0823 23 35
  336.1216 126 192
  337.0932 83 127
  338.1365 74 113
  348.1141 20 31
  351.1012 25 38
  352.1149 654 999
  352.1409 39 60
  352.1687 28 43
  353.1521 30 46
  366.1313 49 75
  367.1382 57 87
//