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MassBank Record: BML00370

(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methanol; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00370
RECORD_TITLE: (1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methanol; 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 0.677

CH$NAME: (1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methanol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H27NO5
CH$EXACT_MASS: 385.188923
CH$SMILES: CN1CCC2=C(C(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OC)CO
CH$IUPAC: InChI=1S/C22H27NO5/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/h9-10,16,24H,6-8,11H2,1-5H3
CH$LINK: CHEMSPIDER 3002947
CH$LINK: PUBCHEM CID:3774499
CH$LINK: INCHIKEY FRSRMZNTUGSNRW-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 4.971
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 279
MS$FOCUSED_ION: PRECURSOR_M/Z 386.1962
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00or-0091000000-8292a90602348036feaf
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  150.9557 31 102
  181.0929 28 92
  190.0775 37 122
  208.092 21 69
  218.0779 87 287
  219.0779 40 132
  220.0826 33 109
  221.0961 55 181
  224.0804 22 73
  224.9906 29 96
  225.0893 21 69
  227.3752 20 66
  231.0804 21 69
  235.1061 45 148
  236.0858 92 303
  237.0929 57 188
  238.1031 41 135
  246.0874 21 69
  247.0683 50 165
  248.0848 52 171
  249.0856 36 119
  250.1023 36 119
  251.1095 107 353
  252.069 25 82
  252.0952 36 119
  253.1321 28 92
  261.0861 45 148
  262.0586 21 69
  262.1143 27 89
  263.1131 65 214
  264.1248 23 76
  265.0755 25 82
  265.121 53 175
  266.0973 39 129
  267.0991 184 607
  275.11 22 73
  276.077 27 89
  279.0887 69 227
  279.1029 303 999
  279.1303 32 106
  282.1222 100 330
  289.12 29 96
  291.0907 66 218
  294.1193 130 429
  294.1618 20 66
  295.0996 147 485
  306.0813 22 73
  307.099 41 135
  309.1113 37 122
  309.1284 27 89
  310.1185 114 376
  320.1148 31 102
  322.1165 21 69
  325.1471 71 234
  336.117 45 148
//

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