MassBank Record: MSBNK-Washington_State_Univ-BML00805
ACCESSION: MSBNK-Washington_State_Univ-BML00805
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 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 0.773
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 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$CHROMATOGRAPHY: RETENTION_TIME 5.665
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 295
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1806
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ftk-0093000000-892d8b4bfd423ba2f541
PK$NUM_PEAK: 202
PK$PEAK: m/z int. rel.int.
153.0678 47 40
165.0673 79 67
166.0751 30 25
167.0794 31 26
169.0599 24 20
176.0602 22 19
177.0695 49 41
178.069 29 24
178.0816 28 24
179.0856 95 80
181.0615 31 26
181.099 26 22
189.069 61 51
190.0819 50 42
191.08 113 95
193.1006 31 26
194.0713 63 53
195.0774 106 89
195.0834 22 19
196.0764 26 22
196.0897 35 30
197.1024 24 20
203.079 33 28
203.0932 32 27
204.0899 29 24
205.0641 50 42
206.0736 27 23
207.0806 118 100
208.0846 130 110
209.0601 35 30
209.0967 87 73
210.0773 23 19
211.0767 68 57
211.1104 28 24
212.0738 53 45
215.0861 33 28
217.0626 31 26
218.0675 74 62
219.0785 193 163
220.0512 24 20
220.0893 127 107
221.0917 116 98
222.0593 22 19
223.0785 87 73
223.1057 143 121
224.0799 286 241
225.0919 48 41
226.0966 25 21
227.1034 101 85
231.0646 22 19
231.0869 34 29
232.0863 31 26
233.0524 28 24
233.0986 145 122
234.0632 149 126
234.0892 21 18
235.0716 122 103
235.1011 51 43
236.0801 306 258
236.1088 35 30
237.0534 47 40
237.0851 150 127
238.0674 30 25
239.0713 29 24
239.1028 459 387
240.0741 44 37
241.0802 34 29
246.0656 41 35
247.0741 171 144
248.0758 22 19
248.0942 26 22
249.0897 146 123
249.1155 37 31
250.0583 49 41
250.0934 73 62
251.0716 77 65
251.1021 367 310
252.074 111 94
252.1146 36 30
253.1026 40 34
253.1235 27 23
254.0911 87 73
255.0999 142 120
261.0832 142 120
261.0959 61 51
261.1114 48 41
262.0621 83 70
262.0902 101 85
262.1124 20 17
263.0624 32 27
263.0799 128 108
263.111 49 41
264.0698 90 76
264.0833 102 86
264.1231 37 31
264.1454 28 24
265.0439 27 23
265.0807 134 113
265.1006 91 77
265.1264 47 40
266.0528 39 33
266.0915 73 62
267.099 626 528
267.1314 32 27
267.1456 25 21
268.0715 30 25
269.0811 23 19
269.1179 238 201
270.0919 33 28
274.081 33 28
275.0664 23 19
275.0859 47 40
276.0762 56 47
276.0999 34 29
277.0871 335 283
278.0869 152 128
278.1215 36 30
279.045 21 18
279.1008 712 601
280.0623 23 19
280.0774 65 55
280.1017 111 94
280.1346 25 21
281.0662 22 19
281.087 27 23
281.1121 111 94
281.1241 27 23
282.078 29 24
282.1207 231 195
283.0928 388 327
285.1069 34 29
287.0859 45 38
288.0912 35 30
289.0854 351 296
289.1264 47 40
290.0764 49 41
290.1153 32 27
291.073 57 48
291.0991 93 78
291.1278 53 45
292.0863 89 75
292.1066 21 18
292.1385 37 31
293.0718 58 49
293.103 240 203
293.1395 22 19
294.0799 50 42
294.1208 223 188
295.0931 1184 999
295.5315 20 17
296.0981 28 24
297.1128 37 31
298.1153 131 111
298.1423 31 26
301.0997 21 18
303.0807 30 25
304.0953 102 86
304.1234 25 21
305.0794 201 170
305.1012 82 69
306.0766 33 28
306.1142 65 55
307.0816 36 30
307.0975 298 251
307.1744 30 25
308.1234 468 395
308.1486 22 19
309.1077 86 73
310.1102 90 76
310.1266 81 68
310.1478 21 18
311.089 138 116
311.1105 69 58
313.1025 21 18
313.1403 258 218
318.1073 84 71
319.1158 68 57
320.0888 66 56
320.1284 117 99
321.1061 90 76
322.0827 23 19
322.1137 111 94
323.0854 365 308
324.0832 141 119
324.1236 33 28
325.1355 93 78
326.1266 75 63
334.1074 136 115
334.137 121 102
335.1116 222 187
335.1563 25 21
336.1191 407 343
336.1517 22 19
336.17 20 17
337.1146 26 22
338.1059 111 94
339.1061 118 100
350.1405 114 96
352.1143 39 33
353.1316 32 27
354.1293 480 405
354.1768 53 45
//