MassBank Record: MSBNK-Washington_State_Univ-BML01026
ACCESSION: MSBNK-Washington_State_Univ-BML01026
RECORD_TITLE: Demecolcine; 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 0.679
CH$NAME: Demecolcine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H25NO5
CH$EXACT_MASS: 371.173273
CH$SMILES: CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
CH$IUPAC: InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3
CH$LINK: CAS
477-30-5
CH$LINK: CHEMSPIDER
2730
CH$LINK: PUBCHEM
CID:2832
CH$LINK: INCHIKEY
NNJPGOLRFBJNIW-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 4.950
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 282
MS$FOCUSED_ION: PRECURSOR_M/Z 372.1806
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00s9-0190000000-b569dd02368ad855d7e6
PK$NUM_PEAK: 175
PK$PEAK: m/z int. rel.int.
137.0628 28 131
148.0496 24 113
149.0543 32 150
152.0591 23 108
153.0683 37 174
164.0658 29 136
164.0756 26 122
165.0677 115 539
166.078 36 169
167.0855 33 155
169.0664 72 338
176.0771 38 178
177.0612 26 122
178.081 49 230
179.0863 44 206
181.0651 99 464
181.1018 22 103
182.072 60 281
183.0824 20 94
185.0604 21 98
188.0794 23 108
192.0656 27 127
192.0809 33 155
193.0633 31 145
194.0803 27 127
195.0795 98 460
196.0781 37 174
197.0581 107 502
198.0613 43 202
199.0739 45 211
205.0646 51 239
206.0709 24 113
207.0805 137 643
208.0878 62 291
208.107 24 113
209.0591 102 478
209.0962 66 310
210.0713 39 183
210.0991 20 94
211.067 44 206
211.0799 59 277
212.0783 34 159
213.0909 70 328
215.068 21 98
217.0702 20 94
219.0777 55 258
220.085 40 188
220.111 40 188
221.0567 45 211
221.0864 30 141
221.1107 22 103
222.0628 31 145
222.0802 39 183
222.1026 29 136
223.0756 174 816
224.0478 27 127
224.0826 145 680
225.0537 66 310
225.0909 78 366
226.0639 32 150
226.1008 39 183
227.0683 98 460
227.0853 20 94
229.0827 42 197
233.0599 81 380
234.0598 35 164
234.0858 23 108
235.0749 189 886
235.0981 20 94
236.0426 31 145
236.0817 62 291
236.1104 25 117
237.0475 33 155
237.0928 117 549
238.0957 22 103
239.0678 53 249
239.0971 204 957
240.0751 60 281
240.0973 29 136
240.1088 38 178
241.0854 179 840
242.0609 39 183
242.096 31 145
243.0581 23 108
247.0702 40 188
247.0949 30 141
248.0979 54 253
249.058 47 220
249.0874 46 216
250.0798 72 338
250.1247 43 202
251.0704 75 352
251.0823 49 230
251.1056 53 249
252.0759 40 188
252.0916 48 225
253.0507 24 113
253.0897 101 474
254.0769 69 324
254.1132 61 286
255.0657 52 244
255.0938 79 371
256.0719 31 145
256.1049 82 385
257.0862 38 178
259.0892 35 164
262.0878 33 155
263.0605 39 183
263.0747 57 267
264.0745 28 131
264.0982 126 591
264.1183 26 122
265.0869 126 591
266.0861 30 141
266.1007 22 103
266.1181 73 342
267.0666 61 286
267.0963 181 849
268.0731 137 643
268.0958 50 235
268.1165 26 122
269.0793 94 441
269.1132 22 103
270.0866 46 216
270.1159 21 98
272.0966 27 127
276.1041 28 131
277.0821 38 178
277.1044 27 127
278.0788 58 272
278.1091 72 338
279.0599 26 122
279.0776 36 169
279.0957 36 169
279.1143 57 267
280.067 21 98
280.0843 23 108
280.1103 47 220
280.142 25 117
281.0431 43 202
281.0818 69 324
281.1103 52 244
282.0742 26 122
282.1151 213 999
283.0946 88 413
283.1251 21 98
284.0865 28 131
284.1008 24 113
285.0798 28 131
286.0983 26 122
287.092 37 174
292.0941 57 267
293.0858 55 258
294.0808 48 225
294.1098 47 220
295.0581 26 122
295.0962 179 840
296.0696 32 150
296.0865 21 98
296.1293 126 591
298.1101 40 188
298.1437 23 108
299.1042 29 136
306.1137 27 127
308.0913 20 94
308.1282 23 108
309.0964 90 422
309.1311 34 159
310.1128 131 614
311.0874 87 408
312.091 23 108
313.1158 28 131
314.1395 22 103
324.1207 61 286
342.1223 28 131
//
system version 2.2.6-SNAPSHOT