MassBank Record: MSBNK-Washington_State_Univ-BML00370
ACCESSION: MSBNK-Washington_State_Univ-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
//
system version 2.2.6-SNAPSHOT