ACCESSION: MSBNK-Athens_Univ-AU283005
RECORD_TITLE: Desonide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2830
CH$NAME: Desonide
CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H32O6
CH$EXACT_MASS: 416.2198887
CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
CH$IUPAC: InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1
CH$LINK: CAS
638-94-8
CH$LINK: CHEBI
204734
CH$LINK: KEGG
D03696
CH$LINK: PUBCHEM
CID:5311066
CH$LINK: INCHIKEY
WBGKWQHBNHJJPZ-LECWWXJVSA-N
CH$LINK: CHEMSPIDER
4470603
CH$LINK: COMPTOX
DTXSID7046756
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.026 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 417.2273
MS$FOCUSED_ION: PRECURSOR_M/Z 417.2272
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-022a-0950000000-7e09b167f2d89f0552d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.11
116.0602 C9H8+ 1 116.0621 -15.59
117.0692 C9H9+ 1 117.0699 -6.18
119.0848 C9H11+ 1 119.0855 -6.48
120.0879 C8[13]CH11+ 1 120.0894 -13.04
121.0641 C8H9O+ 1 121.0648 -6.1
122.0673 C7[13]CH9O+ 1 122.0687 -11.67
123.0789 C8H11O+ 1 123.0804 -12.19
125.0591 C7H9O2+ 1 125.0597 -5.19
127.0528 C10H7+ 1 127.0542 -11.09
128.0612 C10H8+ 1 128.0621 -6.81
129.0686 C10H9+ 1 129.0699 -10.09
130.0756 C10H10+ 1 130.0777 -16.47
131.0483 C9H7O+ 1 131.0491 -6.33
131.0845 C10H11+ 1 131.0855 -7.47
132.0559 C9H8O+ 1 132.057 -8.22
133.0628 C9H9O+ 1 133.0648 -14.6
133.1007 C10H13+ 1 133.1012 -3.95
135.0794 C9H11O+ 1 135.0804 -7.74
136.0827 C8[13]CH11O+ 1 136.0843 -12.12
137.0584 C8H9O2+ 1 137.0597 -9.75
139.0742 C8H11O2+ 1 139.0754 -8.66
141.0689 C11H9+ 1 141.0699 -6.6
142.0762 C11H10+ 1 142.0777 -10.87
143.0842 C11H11+ 1 143.0855 -9.37
144.056 C10H8O+ 1 144.057 -6.58
144.0895 C10[13]CH11+ 1 144.0894 0.39
145.0636 C10H9O+ 1 145.0648 -8.49
145.1001 C11H13+ 1 145.1012 -7.1
146.0707 C10H10O+ 1 146.0726 -12.81
146.1033 C10[13]CH13+ 1 146.1051 -11.99
147.0795 C10H11O+ 1 147.0804 -6.28
148.0826 C9[13]CH11O+ 1 148.0843 -11.67
149.0587 C9H9O2+ 1 149.0597 -6.82
149.0945 C10H13O+ 1 149.0961 -10.47
151.0733 C9H11O2+ 1 151.0754 -13.91
152.0612 C12H8+ 1 152.0621 -5.66
153.0688 C12H9+ 1 153.0699 -6.87
154.0754 C12H10+ 1 154.0777 -15.03
155.0841 C12H11+ 1 155.0855 -9.15
156.0896 C12H12+ 1 156.0934 -24.22
157.0638 C11H9O+ 1 157.0648 -6.07
157.1 C12H13+ 1 157.1012 -7.61
158.0716 C11H10O+ 1 158.0726 -6.68
159.0791 C11H11O+ 1 159.0804 -8.64
160.0833 C10[13]CH11O+ 1 160.0843 -6.38
161.095 C11H13O+ 1 161.0961 -6.61
162.0989 C10[13]CH13O+ 1 162.1 -6.53
163.0743 C10H11O2+ 1 163.0754 -6.25
165.0691 C13H9+ 1 165.0699 -4.73
166.0754 C13H10+ 1 166.0777 -14
167.0841 C13H11+ 1 167.0855 -8.75
168.0892 C13H12+ 1 168.0934 -24.67
169.0635 C12H9O+ 1 169.0648 -7.84
169.0997 C13H13+ 1 169.1012 -8.75
170.0711 C12H10O+ 1 170.0726 -8.99
170.105 C12[13]CH13+ 1 170.1051 -0.56
171.0794 C12H11O+ 1 171.0804 -6.03
172.0834 C11[13]CH11O+ 1 172.0843 -5.43
173.095 C12H13O+ 1 173.0961 -6.07
174.0987 C11[13]CH13O+ 1 174.1 -7.54
175.0745 C11H11O2+ 1 175.0754 -4.88
175.11 C12H15O+ 1 175.1117 -9.91
177.0911 C11H13O2+ 1 177.091 0.39
178.0765 C14H10+ 1 178.0777 -6.93
179.0842 C14H11+ 1 179.0855 -7.68
180.0909 C14H12+ 1 180.0934 -13.37
181.0636 C13H9O+ 1 181.0648 -6.34
181.0993 C14H13+ 1 181.1012 -10.2
182.0712 C13H10O+ 1 182.0726 -8.04
182.1059 C14H14+ 1 182.109 -17.08
183.0789 C13H11O+ 1 183.0804 -8.24
183.1148 C14H15+ 1 183.1168 -10.92
184.0865 C13H12O+ 1 184.0883 -9.52
185.0948 C13H13O+ 1 185.0961 -7.1
186.1002 C12[13]CH13O+ 1 186.1 0.93
187.0744 C12H11O2+ 1 187.0754 -5.3
187.1101 C13H15O+ 1 187.1117 -8.53
189.0685 C15H9+ 1 189.0699 -7.05
190.0761 C15H10+ 1 190.0777 -8.35
191.0844 C15H11+ 1 191.0855 -5.97
192.0922 C15H12+ 1 192.0934 -6.01
193.0993 C15H13+ 1 193.1012 -9.46
194.0711 C14H10O+ 1 194.0726 -7.9
194.106 C14[13]CH13+ 1 194.1051 4.75
195.0794 C14H11O+ 1 195.0804 -5.15
195.1151 C15H15+ 1 195.1168 -8.82
196.0863 C14H12O+ 1 196.0883 -10.13
197.0945 C14H13O+ 1 197.0961 -7.9
197.1316 C15H17+ 1 197.1325 -4.51
198.101 C14H14O+ 1 198.1039 -14.56
199.0737 C13H11O2+ 1 199.0754 -8.48
199.1102 C14H15O+ 1 199.1117 -7.76
200.1135 C13[13]CH15O+ 1 200.1156 -10.95
201.0894 C13H13O2+ 1 201.091 -7.83
202.0775 C16H10+ 1 202.0777 -1.03
202.0969 C13H14O2+ 1 202.0988 -9.63
203.0848 C16H11+ 1 203.0855 -3.46
204.0924 C16H12+ 1 204.0934 -4.5
205.0997 C16H13+ 1 205.1012 -7.14
206.0716 C15H10O+ 1 206.0726 -4.73
206.1068 C16H14+ 1 206.109 -10.69
207.0803 C15H11O+ 1 207.0804 -0.78
207.1158 C16H15+ 1 207.1168 -4.8
208.0871 C15H12O+ 1 208.0883 -5.54
208.1197 C15[13]CH15+ 1 208.1207 -5.08
209.0947 C15H13O+ 1 209.0961 -6.8
209.1318 C16H17+ 1 209.1325 -3.23
210.1025 C15H14O+ 1 210.1039 -6.69
211.1108 C15H15O+ 1 211.1117 -4.68
212.1147 C14[13]CH15O+ 1 212.1156 -4.27
213.0914 C14H13O2+ 1 213.091 2.05
213.1263 C15H17O+ 1 213.1274 -5.23
214.1296 C14[13]CH17O+ 1 214.1313 -8.01
215.0851 C17H11+ 1 215.0855 -1.79
215.1055 C14H15O2+ 1 215.1067 -5.2
216.0928 C17H12+ 1 216.0934 -2.49
217.1004 C17H13+ 1 217.1012 -3.49
218.0713 C16H10O+ 1 218.0726 -5.95
218.1086 C17H14+ 1 218.109 -1.78
219.0792 C16H11O+ 1 219.0804 -5.47
219.1162 C17H15+ 1 219.1168 -3.08
220.0871 C16H12O+ 1 220.0883 -5.31
220.1224 C17H16+ 1 220.1247 -10.29
221.0951 C16H13O+ 1 221.0961 -4.62
221.1316 C17H17+ 1 221.1325 -4.06
222.1023 C16H14O+ 1 222.1039 -7.23
223.1101 C16H15O+ 1 223.1117 -7.29
224.0832 C15H12O2+ 1 224.0832 0.19
224.1175 C16H16O+ 1 224.1196 -9.42
225.1262 C16H17O+ 1 225.1274 -5.26
226.1336 C16H18O+ 1 226.1352 -7.03
227.1398 C16H19O+ 1 227.143 -14.14
228.1453 C15[13]CH19O+ 1 228.1469 -7.29
229.0997 C18H13+ 1 229.1012 -6.38
230.1069 C18H14+ 1 230.109 -8.94
231.0797 C17H11O+ 1 231.0804 -3.26
231.116 C18H15+ 1 231.1168 -3.51
232.0869 C17H12O+ 1 232.0883 -5.92
232.1214 C18H16+ 1 232.1247 -13.95
233.0956 C17H13O+ 1 233.0961 -2.17
233.1306 C18H17+ 1 233.1325 -8.22
234.1029 C17H14O+ 1 234.1039 -4.35
234.1363 C18H18+ 1 234.1403 -17.19
235.1106 C17H15O+ 1 235.1117 -5.05
235.1471 C18H19+ 1 235.1481 -4.55
236.1174 C17H16O+ 1 236.1196 -9.22
237.0916 C16H13O2+ 1 237.091 2.41
237.1262 C17H17O+ 1 237.1274 -5.03
238.1317 C16[13]CH17O+ 1 238.1313 1.83
239.1056 C16H15O2+ 1 239.1067 -4.36
239.1424 C17H19O+ 1 239.143 -2.61
240.1456 C16[13]CH19O+ 1 240.1469 -5.56
241.1573 C17H21O+ 1 241.1587 -5.97
242.1073 C19H14+ 1 242.109 -7.03
243.1153 C19H15+ 1 243.1168 -6.43
244.1232 C19H16+ 1 244.1247 -5.83
245.0956 C18H13O+ 1 245.0961 -2.05
245.1296 C19H17+ 1 245.1325 -11.58
246.1023 C18H14O+ 1 246.1039 -6.72
247.1101 C18H15O+ 1 247.1117 -6.84
247.1479 C19H19+ 2 247.1481 -0.98
248.1184 C18H16O+ 1 248.1196 -4.86
249.089 C17H13O2+ 1 249.091 -7.97
249.1259 C18H17O+ 1 249.1274 -5.92
250.0963 C17H14O2+ 1 250.0988 -10.25
250.133 C18H18O+ 1 250.1352 -9.05
251.1058 C17H15O2+ 1 251.1067 -3.25
251.1405 C18H19O+ 1 251.143 -9.99
252.1485 C17[13]CH19O+ 1 252.1469 6.26
253.1221 C17H17O2+ 1 253.1223 -0.82
253.1585 C18H21O+ 2 253.1587 -0.79
257.0945 C19H13O+ 1 257.0961 -6.05
258.1022 C19H14O+ 1 258.1039 -6.83
259.1107 C19H15O+ 1 259.1117 -4.02
259.1465 C20H19+ 1 259.1481 -6.37
260.1175 C19H16O+ 1 260.1196 -7.83
261.0905 C18H13O2+ 1 261.091 -1.96
261.1257 C19H17O+ 1 261.1274 -6.41
262.0979 C18H14O2+ 1 262.0988 -3.51
262.1347 C19H18O+ 2 262.1352 -1.84
263.1067 C18H15O2+ 1 263.1067 0.27
263.1417 C19H19O+ 1 263.143 -5.23
264.1151 C18H16O2+ 1 264.1145 2.46
264.1498 C19H20O+ 1 264.1509 -4.16
265.1227 C18H17O2+ 1 265.1223 1.35
265.1574 C19H21O+ 1 265.1587 -4.95
266.1616 C18[13]CH21O+ 1 266.1626 -3.74
267.1377 C18H19O2+ 1 267.138 -1.05
271.1119 C20H15O+ 2 271.1117 0.6
272.1186 C20H16O+ 1 272.1196 -3.51
273.1253 C20H17O+ 1 273.1274 -7.51
274.1349 C20H18O+ 2 274.1352 -1.15
275.1072 C19H15O2+ 1 275.1067 1.98
275.1422 C20H19O+ 2 275.143 -3
276.1105 C19H16O2+ 1 276.1145 -14.42
277.1215 C19H17O2+ 1 277.1223 -3.04
277.1576 C20H21O+ 1 277.1587 -3.97
278.1298 C19H18O2+ 1 278.1301 -1.02
278.1606 C19[13]CH21O+ 1 278.1626 -7.16
279.1373 C19H19O2+ 1 279.138 -2.39
280.1432 C19H20O2+ 1 280.1458 -9.34
281.1524 C19H21O2+ 1 281.1536 -4.13
282.1597 C19H22O2+ 1 282.1614 -6.15
287.1435 C21H19O+ 2 287.143 1.67
289.1175 C20H17O2+ 1 289.1223 -16.54
290.1272 C20H18O2+ 1 290.1301 -10.11
295.169 C20H23O2+ 1 295.1693 -0.97
305.1535 C21H21O2+ 1 305.1536 -0.2
PK$NUM_PEAK: 209
PK$PEAK: m/z int. rel.int.
115.0536 8256 45
116.0602 2008 11
117.0692 5304 29
119.0848 16112 88
120.0879 1916 10
121.0641 47572 262
122.0673 4424 24
123.0789 1912 10
125.0591 1028 5
127.0528 1396 7
128.0612 14364 79
129.0686 12008 66
130.0756 4600 25
131.0483 5904 32
131.0845 9184 50
132.0559 14416 79
133.0628 5352 29
133.1007 3660 20
135.0794 23168 127
136.0827 2132 11
137.0584 5424 29
139.0742 2976 16
141.0689 7940 43
142.0762 5168 28
143.0842 12988 71
144.056 5216 28
144.0895 2092 11
145.0636 25640 141
145.1001 12932 71
146.0707 7644 42
146.1033 1672 9
147.0795 181304 999
148.0826 19720 108
149.0587 2260 12
149.0945 2720 14
151.0733 1728 9
152.0612 2584 14
153.0688 4872 26
154.0754 2904 16
155.0841 12976 71
156.0896 3332 18
157.0638 5108 28
157.1 6804 37
158.0716 35016 192
159.0791 40164 221
160.0833 6528 35
161.095 20724 114
162.0989 3000 16
163.0743 4860 26
165.0691 6540 36
166.0754 4044 22
167.0841 6504 35
168.0892 2116 11
169.0635 4536 24
169.0997 5440 29
170.0711 5256 28
170.105 1056 5
171.0794 87248 480
172.0834 12740 70
173.095 80620 444
174.0987 10508 57
175.0745 1136 6
175.11 2396 13
177.0911 1108 6
178.0765 7688 42
179.0842 11504 63
180.0909 4444 24
181.0636 7844 43
181.0993 6584 36
182.0712 5620 30
182.1059 2512 13
183.0789 9852 54
183.1148 3328 18
184.0865 6336 34
185.0948 21568 118
186.1002 4148 22
187.0744 1976 10
187.1101 5892 32
189.0685 1948 10
190.0761 2492 13
191.0844 8644 47
192.0922 20976 115
193.0993 15776 86
194.0711 5384 29
194.106 3748 20
195.0794 21132 116
195.1151 4996 27
196.0863 20260 111
197.0945 30980 170
197.1316 3936 21
198.101 11944 65
199.0737 1244 6
199.1102 11736 64
200.1135 2036 11
201.0894 1416 7
202.0775 1860 10
202.0969 1420 7
203.0848 3804 20
204.0924 3148 17
205.0997 6536 36
206.0716 1380 7
206.1068 3752 20
207.0803 3532 19
207.1158 23848 131
208.0871 15252 84
208.1197 5048 27
209.0947 30032 165
209.1318 3904 21
210.1025 37536 206
211.1108 84484 465
212.1147 17404 95
213.0914 1244 6
213.1263 5672 31
214.1296 1116 6
215.0851 2428 13
215.1055 1868 10
216.0928 2740 15
217.1004 3312 18
218.0713 1244 6
218.1086 1936 10
219.0792 4648 25
219.1162 5072 27
220.0871 5360 29
220.1224 1756 9
221.0951 17168 94
221.1316 2332 12
222.1023 21552 118
223.1101 25356 139
224.0832 976 5
224.1175 10344 56
225.1262 42992 236
226.1336 30392 167
227.1398 10012 55
228.1453 1904 10
229.0997 3164 17
230.1069 2832 15
231.0797 2436 13
231.116 3332 18
232.0869 3780 20
232.1214 1552 8
233.0956 9184 50
233.1306 2096 11
234.1029 10636 58
234.1363 1188 6
235.1106 20224 111
235.1471 1232 6
236.1174 11452 63
237.0916 1220 6
237.1262 20248 111
238.1317 5488 30
239.1056 1912 10
239.1424 7872 43
240.1456 1980 10
241.1573 2384 13
242.1073 956 5
243.1153 2208 12
244.1232 1880 10
245.0956 3752 20
245.1296 2712 14
246.1023 5484 30
247.1101 10328 56
247.1479 1680 9
248.1184 13744 75
249.089 1716 9
249.1259 16572 91
250.0963 1412 7
250.133 8604 47
251.1058 1304 7
251.1405 5552 30
252.1485 1540 8
253.1221 1760 9
253.1585 1464 8
257.0945 2668 14
258.1022 1756 9
259.1107 2680 14
259.1465 1136 6
260.1175 3016 16
261.0905 1052 5
261.1257 5836 32
262.0979 1160 6
262.1347 10512 57
263.1067 2264 12
263.1417 8080 44
264.1151 1312 7
264.1498 7456 41
265.1227 1368 7
265.1574 14504 79
266.1616 2988 16
267.1377 2408 13
271.1119 1308 7
272.1186 4064 22
273.1253 1572 8
274.1349 1068 5
275.1072 1504 8
275.1422 1876 10
276.1105 960 5
277.1215 2092 11
277.1576 4260 23
278.1298 1288 7
278.1606 1116 6
279.1373 1508 8
280.1432 1016 5
281.1524 1280 7
282.1597 956 5
287.1435 2004 11
289.1175 936 5
290.1272 1648 9
295.169 1200 6
305.1535 1264 6
//
