MassBank Record: MSBNK-Washington_State_Univ-BML00350
ACCESSION: MSBNK-Washington_State_Univ-BML00350
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 10 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 10 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 368
MS$FOCUSED_ION: PRECURSOR_M/Z 386.1962
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014r-0009000000-fc35f6976047cca4735f
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
291.1007 22 12
294.1237 81 44
308.136 136 74
308.1518 46 25
310.118 154 84
324.1325 26 14
325.1418 626 342
325.175 28 15
325.1956 37 20
325.2272 26 14
336.1672 29 16
337.1424 290 159
338.1282 21 11
339.1653 58 32
351.1474 23 13
368.1843 1826 999
368.2436 99 54
368.2989 38 21
368.3596 32 18
386.194 1072 586
//