ACCESSION: MSBNK-Athens_Univ-AU283004
RECORD_TITLE: Desonide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.025 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$FOCUSED_ION: BASE_PEAK 417.2272
MS$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: splash10-00fs-0980000000-571b4e3996f45c279911
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0538 C9H7+ 1 115.0542 -3.3
117.0689 C9H9+ 1 117.0699 -8.14
119.0847 C9H11+ 1 119.0855 -6.97
120.0877 C8[13]CH11+ 1 120.0894 -14.63
121.0639 C8H9O+ 1 121.0648 -7.37
122.0673 C7[13]CH9O+ 1 122.0687 -11.11
123.043 C7H7O2+ 1 123.0441 -8.54
123.0801 C8H11O+ 1 123.0804 -2.77
125.0592 C7H9O2+ 1 125.0597 -4.33
128.0611 C10H8+ 1 128.0621 -7.36
129.0687 C10H9+ 1 129.0699 -9.28
130.0753 C10H10+ 1 130.0777 -18.77
131.0479 C9H7O+ 1 131.0491 -9.32
131.0845 C10H11+ 1 131.0855 -7.77
132.0562 C9H8O+ 1 132.057 -5.59
133.0635 C9H9O+ 1 133.0648 -9.76
133.1004 C10H13+ 1 133.1012 -6.18
135.0796 C9H11O+ 1 135.0804 -6.21
136.0832 C8[13]CH11O+ 1 136.0843 -8.21
137.0585 C8H9O2+ 1 137.0597 -8.52
139.0742 C8H11O2+ 1 139.0754 -8.63
141.0534 C7H9O3+ 1 141.0546 -8.37
141.0687 C11H9+ 1 141.0699 -8.15
142.0765 C11H10+ 1 142.0777 -8.34
143.0845 C11H11+ 1 143.0855 -7.39
144.0558 C10H8O+ 1 144.057 -8.33
145.0636 C10H9O+ 1 145.0648 -7.96
145.0998 C11H13+ 1 145.1012 -9.65
146.0696 C10H10O+ 1 146.0726 -20.39
147.0795 C10H11O+ 1 147.0804 -6.28
148.0825 C9[13]CH11O+ 1 148.0843 -12.72
149.0581 C9H9O2+ 1 149.0597 -10.88
149.0947 C10H13O+ 1 149.0961 -9.56
151.0742 C9H11O2+ 1 151.0754 -7.64
153.0688 C12H9+ 1 153.0699 -7.03
154.0768 C12H10+ 1 154.0777 -5.92
155.0686 C8H11O3+ 1 155.0703 -10.97
155.0841 C12H11+ 1 155.0855 -9.42
156.0886 C11[13]CH11+ 1 156.0894 -5.54
157.0635 C11H9O+ 1 157.0648 -8.19
157.1002 C12H13+ 1 157.1012 -6.02
158.0713 C11H10O+ 1 158.0726 -8.62
158.1044 C11[13]CH13+ 1 158.1051 -4.06
159.079 C11H11O+ 1 159.0804 -8.77
160.0836 C10[13]CH11O+ 1 160.0843 -4.47
161.0949 C11H13O+ 1 161.0961 -7.48
162.0983 C10[13]CH13O+ 1 162.1 -10.53
163.0746 C10H11O2+ 1 163.0754 -4.86
163.1113 C11H15O+ 1 163.1117 -2.55
164.0766 C9[13]CH11O2+ 1 164.0793 -16.36
165.0687 C13H9+ 1 165.0699 -7.24
165.09 C10H13O2+ 1 165.091 -6.34
166.0753 C13H10+ 1 166.0777 -14.33
167.0841 C13H11+ 1 167.0855 -8.25
169.0635 C12H9O+ 1 169.0648 -7.45
169.0997 C13H13+ 1 169.1012 -8.7
170.0711 C12H10O+ 1 170.0726 -9.2
171.0793 C12H11O+ 1 171.0804 -6.56
172.0833 C11[13]CH11O+ 1 172.0843 -5.84
173.0953 C12H13O+ 1 173.0961 -4.85
174.0983 C11[13]CH13O+ 1 174.1 -9.57
175.0743 C11H11O2+ 1 175.0754 -6.19
175.1101 C12H15O+ 1 175.1117 -9.6
177.0894 C11H13O2+ 1 177.091 -9.09
178.0769 C14H10+ 1 178.0777 -4.59
179.0838 C14H11+ 1 179.0855 -9.7
180.0924 C14H12+ 1 180.0934 -5.43
181.064 C13H9O+ 1 181.0648 -4.47
181.0856 C10H13O3+ 1 181.0859 -1.64
181.1006 C14H13+ 1 181.1012 -3
182.071 C13H10O+ 1 182.0726 -8.73
182.1062 C14H14+ 1 182.109 -15.55
183.0791 C13H11O+ 1 183.0804 -7.39
183.1163 C14H15+ 1 183.1168 -2.78
184.087 C13H12O+ 1 184.0883 -6.67
185.0952 C13H13O+ 1 185.0961 -5.08
186.0991 C12[13]CH13O+ 1 186.1 -4.64
187.0745 C12H11O2+ 1 187.0754 -4.44
187.1105 C13H15O+ 1 187.1117 -6.85
188.1137 C12[13]CH15O+ 1 188.1156 -10.33
189.0902 C12H13O2+ 1 189.091 -4.38
191.0838 C15H11+ 1 191.0855 -8.99
192.0921 C15H12+ 1 192.0934 -6.71
193.0995 C15H13+ 1 193.1012 -8.6
194.0716 C14H10O+ 1 194.0726 -5.3
194.105 C15H14+ 1 194.109 -20.72
195.0792 C14H11O+ 1 195.0804 -6.19
195.1165 C15H15+ 1 195.1168 -1.9
196.0869 C14H12O+ 1 196.0883 -7.03
197.095 C14H13O+ 1 197.0961 -5.67
197.1314 C15H17+ 1 197.1325 -5.7
198.1011 C14H14O+ 1 198.1039 -14.13
199.0738 C13H11O2+ 1 199.0754 -7.95
199.1107 C14H15O+ 1 199.1117 -5.24
200.1144 C13[13]CH15O+ 1 200.1156 -6.25
201.0905 C13H13O2+ 1 201.091 -2.4
201.1257 C14H17O+ 1 201.1274 -8.23
202.0961 C13H14O2+ 1 202.0988 -13.29
203.1054 C13H15O2+ 1 203.1067 -6.36
204.0916 C16H12+ 1 204.0934 -8.77
205.1 C16H13+ 1 205.1012 -5.91
206.1078 C16H14+ 1 206.109 -5.89
207.0793 C15H11O+ 1 207.0804 -5.33
207.1164 C16H15+ 1 207.1168 -1.83
208.0872 C15H12O+ 1 208.0883 -5.02
208.1207 C15[13]CH15+ 1 208.1207 0.06
209.095 C15H13O+ 1 209.0961 -5.1
209.1307 C16H17+ 1 209.1325 -8.29
210.1024 C15H14O+ 1 210.1039 -7.19
211.1109 C15H15O+ 1 211.1117 -3.94
212.115 C14[13]CH15O+ 1 212.1156 -3.09
213.09 C14H13O2+ 1 213.091 -4.8
213.1257 C15H17O+ 1 213.1274 -8.05
214.1303 C14[13]CH17O+ 1 214.1313 -4.74
215.1064 C14H15O2+ 1 215.1067 -1.09
217.1011 C17H13+ 1 217.1012 -0.15
218.1078 C17H14+ 1 218.109 -5.57
219.0803 C16H11O+ 1 219.0804 -0.7
219.116 C17H15+ 1 219.1168 -3.96
220.0864 C16H12O+ 1 220.0883 -8.29
220.1206 C17H16+ 1 220.1247 -18.47
221.0956 C16H13O+ 1 221.0961 -2.44
221.1317 C17H17+ 1 221.1325 -3.47
222.1024 C16H14O+ 1 222.1039 -6.62
223.1107 C16H15O+ 1 223.1117 -4.68
224.117 C16H16O+ 1 224.1196 -11.25
225.1266 C16H17O+ 1 225.1274 -3.4
226.1338 C16H18O+ 1 226.1352 -6.31
227.1054 C15H15O2+ 1 227.1067 -5.36
227.1406 C16H19O+ 1 227.143 -10.82
228.1448 C15[13]CH19O+ 1 228.1469 -9.38
229.0993 C18H13+ 1 229.1012 -8.39
230.1067 C18H14+ 1 230.109 -10.17
231.1152 C18H15+ 1 231.1168 -7.22
232.0868 C17H12O+ 1 232.0883 -6.12
232.1228 C18H16+ 1 232.1247 -8.15
233.095 C17H13O+ 1 233.0961 -4.49
233.1297 C18H17+ 1 233.1325 -12.04
234.1029 C17H14O+ 1 234.1039 -4.46
235.1109 C17H15O+ 1 235.1117 -3.61
235.1475 C18H19+ 1 235.1481 -2.49
236.1175 C17H16O+ 1 236.1196 -8.57
237.1265 C17H17O+ 1 237.1274 -3.79
238.1308 C16[13]CH17O+ 1 238.1313 -2.12
239.1061 C16H15O2+ 1 239.1067 -2.35
239.1423 C17H19O+ 1 239.143 -3.25
240.1458 C16[13]CH19O+ 1 240.1469 -4.85
241.1575 C17H21O+ 1 241.1587 -4.85
242.1614 C16[13]CH21O+ 1 242.1626 -4.76
243.1149 C19H15+ 1 243.1168 -7.8
244.1244 C19H16+ 1 244.1247 -0.98
245.0949 C18H13O+ 1 245.0961 -4.91
245.1306 C19H17+ 1 245.1325 -7.61
246.1017 C18H14O+ 1 246.1039 -8.82
247.1107 C18H15O+ 1 247.1117 -4.39
247.1471 C19H19+ 1 247.1481 -4.19
248.119 C18H16O+ 1 248.1196 -2.27
249.0901 C17H13O2+ 1 249.091 -3.66
249.1262 C18H17O+ 1 249.1274 -4.6
249.1624 C19H21+ 1 249.1638 -5.68
250.0982 C17H14O2+ 1 250.0988 -2.55
250.1332 C18H18O+ 1 250.1352 -8.2
251.1062 C17H15O2+ 1 251.1067 -1.71
251.1416 C18H19O+ 1 251.143 -5.88
252.1464 C18H20O+ 1 252.1509 -17.6
253.1219 C17H17O2+ 1 253.1223 -1.6
253.1587 C18H21O+ 2 253.1587 -0.15
254.1274 C17H18O2+ 1 254.1301 -10.63
254.1628 C17[13]CH21O+ 1 254.1626 0.75
255.1369 C17H19O2+ 1 255.138 -4.25
257.0949 C19H13O+ 1 257.0961 -4.58
258.1001 C19H14O+ 1 258.1039 -14.6
259.1115 C19H15O+ 2 259.1117 -1.08
259.1475 C20H19+ 2 259.1481 -2.32
260.1176 C19H16O+ 1 260.1196 -7.38
261.0892 C18H13O2+ 1 261.091 -6.97
261.1263 C19H17O+ 1 261.1274 -4.17
262.1338 C19H18O+ 1 262.1352 -5.29
263.1058 C18H15O2+ 1 263.1067 -3.31
263.1418 C19H19O+ 1 263.143 -4.66
264.1124 C18H16O2+ 1 264.1145 -7.72
264.1495 C19H20O+ 1 264.1509 -5.13
265.158 C19H21O+ 2 265.1587 -2.49
266.1284 C18H18O2+ 1 266.1301 -6.4
266.1617 C18[13]CH21O+ 1 266.1626 -3.21
267.1379 C18H19O2+ 1 267.138 -0.23
267.173 C19H23O+ 1 267.1743 -5.19
268.1397 C17[13]CH19O2+ 1 268.1419 -7.99
271.1102 C20H15O+ 1 271.1117 -5.6
272.1184 C20H16O+ 1 272.1196 -4.29
273.1224 C20H17O+ 1 273.1274 -18.18
274.1376 C20H18O+ 2 274.1352 8.77
275.1073 C19H15O2+ 1 275.1067 2.36
275.1431 C20H19O+ 2 275.143 0.13
276.114 C19H16O2+ 1 276.1145 -1.59
276.1471 C20H20O+ 1 276.1509 -13.74
277.1214 C19H17O2+ 1 277.1223 -3.25
277.1581 C20H21O+ 2 277.1587 -1.97
278.1263 C19H18O2+ 1 278.1301 -13.61
278.1617 C19[13]CH21O+ 1 278.1626 -3.27
279.1383 C19H19O2+ 1 279.138 1.31
280.1448 C19H20O2+ 1 280.1458 -3.46
281.1527 C19H21O2+ 1 281.1536 -3.25
282.1608 C19H22O2+ 1 282.1614 -2.17
283.1676 C19H23O2+ 1 283.1693 -5.77
287.1419 C21H19O+ 2 287.143 -4.07
288.1456 C20[13]CH19O+ 1 288.1469 -4.62
290.1305 C20H18O2+ 1 290.1301 1.12
292.1429 C20H20O2+ 1 292.1458 -9.76
293.1523 C20H21O2+ 1 293.1536 -4.51
294.159 C20H22O2+ 1 294.1614 -8.17
295.169 C20H23O2+ 1 295.1693 -0.71
296.1717 C19[13]CH23O2+ 1 296.1732 -4.82
305.1534 C21H21O2+ 1 305.1536 -0.77
306.1558 C20[13]CH21O2+ 1 306.1575 -5.72
313.1793 C20H25O3+ 1 313.1798 -1.79
323.1636 C21H23O3+ 1 323.1642 -1.65
324.1679 C20[13]CH23O3+ 1 324.1681 -0.5
399.2159 C24H31O5+ 1 399.2166 -1.88
PK$NUM_PEAK: 219
PK$PEAK: m/z int. rel.int.
115.0538 4636 23
117.0689 4412 22
119.0847 11120 56
120.0877 1364 6
121.0639 38628 195
122.0673 4528 22
123.043 1312 6
123.0801 2696 13
125.0592 1288 6
128.0611 5540 28
129.0687 5180 26
130.0753 1616 8
131.0479 3100 15
131.0845 7384 37
132.0562 5584 28
133.0635 5744 29
133.1004 3072 15
135.0796 28732 145
136.0832 3092 15
137.0585 8628 43
139.0742 4720 23
141.0534 2748 13
141.0687 3368 17
142.0765 2704 13
143.0845 8996 45
144.0558 1804 9
145.0636 17168 87
145.0998 9788 49
146.0696 4100 20
147.0795 196912 999
148.0825 20952 106
149.0581 3412 17
149.0947 3420 17
151.0742 2408 12
153.0688 1712 8
154.0768 1344 6
155.0686 3032 15
155.0841 7324 37
156.0886 1576 7
157.0635 2384 12
157.1002 8392 42
158.0713 17308 87
158.1044 1408 7
159.079 34960 177
160.0836 5856 29
161.0949 24824 125
162.0983 3328 16
163.0746 11192 56
163.1113 996 5
164.0766 1540 7
165.0687 1808 9
165.09 1076 5
166.0753 1156 5
167.0841 3400 17
169.0635 2380 12
169.0997 4500 22
170.0711 2628 13
171.0793 89456 453
172.0833 12668 64
173.0953 123644 627
174.0983 15996 81
175.0743 1724 8
175.1101 4100 20
177.0894 2448 12
178.0769 2416 12
179.0838 4372 22
180.0924 1688 8
181.064 2452 12
181.0856 1928 9
181.1006 4264 21
182.071 2464 12
182.1062 1344 6
183.0791 6828 34
183.1163 1344 6
184.087 3880 19
185.0952 27576 139
186.0991 6264 31
187.0745 3500 17
187.1105 10652 54
188.1137 1984 10
189.0902 2412 12
191.0838 3120 15
192.0921 7244 36
193.0995 6740 34
194.0716 1564 7
194.105 1892 9
195.0792 9540 48
195.1165 2968 15
196.0869 10516 53
197.095 29220 148
197.1314 3580 18
198.1011 8976 45
199.0738 1380 7
199.1107 18600 94
200.1144 3540 17
201.0905 3340 16
201.1257 1144 5
202.0961 1328 6
203.1054 1024 5
204.0916 1708 8
205.1 4388 22
206.1078 2040 10
207.0793 1720 8
207.1164 19076 96
208.0872 8244 41
208.1207 3944 20
209.095 23312 118
209.1307 3620 18
210.1024 24864 126
211.1109 65640 333
212.115 13556 68
213.09 2640 13
213.1257 13064 66
214.1303 1960 9
215.1064 2480 12
217.1011 1556 7
218.1078 1176 5
219.0803 1112 5
219.116 4000 20
220.0864 2304 11
220.1206 1492 7
221.0956 15000 76
221.1317 3100 15
222.1024 15572 79
223.1107 29984 152
224.117 11080 56
225.1266 95584 484
226.1338 77020 390
227.1054 2300 11
227.1406 28160 142
228.1448 4592 23
229.0993 1548 7
230.1067 1908 9
231.1152 2312 11
232.0868 1496 7
232.1228 1364 6
233.095 4024 20
233.1297 2532 12
234.1029 8392 42
235.1109 22356 113
235.1475 1820 9
236.1175 9880 50
237.1265 35760 181
238.1308 8348 42
239.1061 2460 12
239.1423 18800 95
240.1458 4140 21
241.1575 10240 51
242.1614 1828 9
243.1149 1856 9
244.1244 1756 8
245.0949 2632 13
245.1306 2932 14
246.1017 4028 20
247.1107 7888 40
247.1471 2436 12
248.119 14336 72
249.0901 1600 8
249.1262 18672 94
249.1624 1212 6
250.0982 1188 6
250.1332 9976 50
251.1062 2076 10
251.1416 11096 56
252.1464 3940 19
253.1219 2944 14
253.1587 4448 22
254.1274 1416 7
254.1628 1300 6
255.1369 1560 7
257.0949 1456 7
258.1001 1364 6
259.1115 2352 11
259.1475 2604 13
260.1176 3976 20
261.0892 1120 5
261.1263 8356 42
262.1338 14428 73
263.1058 2336 11
263.1418 23288 118
264.1124 1732 8
264.1495 15764 79
265.158 59832 303
266.1284 1304 6
266.1617 13708 69
267.1379 4124 20
267.173 2440 12
268.1397 1060 5
271.1102 1208 6
272.1184 6440 32
273.1224 2744 13
274.1376 1072 5
275.1073 1136 5
275.1431 5600 28
276.114 1088 5
276.1471 2352 11
277.1214 2804 14
277.1581 20072 101
278.1263 1520 7
278.1617 4992 25
279.1383 3660 18
280.1448 2172 11
281.1527 5236 26
282.1608 3348 16
283.1676 3812 19
287.1419 6492 32
288.1456 1744 8
290.1305 3132 15
292.1429 1268 6
293.1523 3708 18
294.159 1580 8
295.169 6704 34
296.1717 1508 7
305.1534 7376 37
306.1558 2200 11
313.1793 1204 6
323.1636 6900 35
324.1679 2072 10
399.2159 1616 8
//
