MassBank Record: MSBNK-Washington_State_Univ-BML01018
ACCESSION: MSBNK-Washington_State_Univ-BML01018
RECORD_TITLE: Demecolcine; 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 0.679
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 4.950
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 310
MS$FOCUSED_ION: PRECURSOR_M/Z 372.1806
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03kc-0059000000-5d56dcc7c668968496bf
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
137.0576 30 39
164.0713 28 36
178.0786 37 48
181.0839 59 76
207.0825 44 57
223.0686 26 34
235.0776 25 32
237.095 27 35
241.0824 37 48
249.0831 36 46
250.093 26 34
251.1037 25 32
252.0747 31 40
253.0804 28 36
254.0952 21 27
255.1 48 62
256.1083 121 156
257.0788 31 40
258.0822 26 34
263.0673 32 41
264.0984 32 41
265.078 23 30
266.0889 26 34
266.1041 31 40
267.0961 96 124
268.1074 27 35
269.0844 50 65
270.0865 30 39
270.1256 31 40
271.0866 21 27
271.1327 34 44
272.1031 83 107
277.0809 25 32
277.1015 61 79
278.0954 100 129
279.0595 25 32
279.1134 90 116
280.1074 38 49
280.1307 21 27
281.1127 70 90
282.1184 189 244
283.0938 97 125
283.1332 53 68
284.1064 78 101
285.1109 97 125
286.1361 22 28
287.0819 42 54
287.126 99 128
293.0922 30 39
294.0919 66 85
294.1097 90 116
294.1458 21 27
295.092 182 235
296.1228 80 103
297.1096 30 39
298.1009 38 49
298.1222 77 99
299.1276 86 111
300.0984 97 125
301.1023 31 40
301.1436 38 49
302.114 31 40
308.1273 73 94
309.1316 213 275
310.1158 774 999
310.171 53 68
311.088 143 185
311.1167 74 96
311.1304 54 70
312.1579 285 368
313.1026 45 58
313.1343 88 114
313.1456 29 37
314.1051 102 132
315.119 148 191
316.1372 26 34
323.1466 59 76
324.1187 114 147
325.1322 154 199
326.1178 300 387
328.1582 39 50
329.1373 34 44
338.1344 32 41
339.1477 79 102
340.1495 387 500
340.1841 25 32
341.1357 264 341
341.1627 60 77
342.13 150 194
342.1422 57 74
344.1448 92 119
354.1783 39 50
356.1493 40 52
357.1544 142 183
372.1789 757 977
//