ACCESSION: MSBNK-Washington_State_Univ-BML00360
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 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 0.677

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 4.971
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 325
MS$FOCUSED_ION: PRECURSOR_M/Z 386.1962
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-056r-0019000000-9c70244852ded0112004
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  247.0856 40 52
  251.0982 22 29
  268.0964 22 29
  278.1265 28 36
  279.1014 61 79
  291.0969 42 54
  292.0987 20 26
  294.1239 258 335
  295.0923 54 70
  305.1409 96 125
  306.1197 205 266
  306.1575 31 40
  308.141 178 231
  309.1514 26 34
  310.1184 202 262
  311.1194 27 35
  322.1044 31 40
  322.1249 96 125
  324.1333 77 100
  325.1432 770 999
  325.1892 64 83
  337.145 183 237
  337.1779 56 73
  338.1364 50 65
  339.1577 57 74
  353.1617 41 53
  368.1894 364 472
  386.1885 25 32
//