ACCESSION: MSBNK-Washington_State_Univ-BML00794
RECORD_TITLE: (6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-carbaldehyde; 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 0.773

CH$NAME: (6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-carbaldehyde
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₅NO₅
CH$EXACT_MASS: 383.173273
CH$SMILES: CN1CCC2=C(C(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC)C=O
CH$IUPAC: InChI=1S/C22H25NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-11,16H,6-8H2,1-5H3/t16-/m0/s1
CH$LINK: CHEMSPIDER 10082789
CH$LINK: PUBCHEM CID:11908466
CH$LINK: INCHIKEY CLSKRRFGIZCINS-INIZCTEOSA-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 5.665
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 353
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1806
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0wml-0029000000-aad2fdd6241054b5795e
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  235.0754 22 12
  247.0707 25 14
  251.1022 33 18
  262.0989 46 25
  263.0972 23 13
  264.1088 24 13
  267.0933 22 12
  267.1055 55 30
  277.0857 35 19
  278.0977 62 34
  279.09 49 27
  279.1017 99 55
  280.1062 35 19
  281.1152 61 34
  281.1315 21 12
  282.126 280 155
  283.0975 64 35
  292.1236 22 12
  293.1168 183 101
  293.1607 24 13
  294.1223 832 460
  295.0896 154 85
  295.1344 91 50
  296.1054 30 17
  298.118 137 76
  305.0835 31 17
  307.0918 320 177
  307.127 32 18
  308.0992 69 38
  308.1297 39 22
  308.1477 40 22
  309.1146 44 24
  310.1179 501 277
  310.1575 23 13
  311.0915 97 54
  311.1254 37 20
  313.1412 503 278
  313.1784 29 16
  320.108 80 44
  320.1251 78 43
  321.1132 53 29
  322.1214 146 81
  323.0915 331 183
  323.1223 59 33
  323.1533 23 13
  324.1231 30 17
  324.1577 58 32
  325.1412 488 270
  325.1929 31 17
  326.1135 143 79
  334.1364 182 101
  334.1735 27 15
  335.1506 146 81
  336.1195 454 251
  336.1631 36 20
  337.1051 20 11
  338.1148 267 148
  338.1569 29 16
  341.1326 391 216
  350.138 178 98
  351.1307 40 22
  351.1437 137 76
  353.1369 1806 999
  353.1944 109 60
  353.2316 58 32
  353.309 35 19
  353.8207 21 12
  354.1322 309 171
  366.0986 27 15
  366.1656 1159 641
  366.2272 52 29
  368.1421 27 15
  369.1528 480 266
  369.2099 33 18
  384.1774 635 351
//