ACCESSION: MSBNK-Athens_Univ-AU283003
RECORD_TITLE: Desonide; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.059 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$FOCUSED_ION: BASE_PEAK 417.2271
MS$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: splash10-00ba-0691000000-08bcf1477f2a6d2cce0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0541 C9H7+ 1 115.0542 -1.28
117.0694 C9H9+ 1 117.0699 -3.95
119.0849 C9H11+ 1 119.0855 -5.29
121.064 C8H9O+ 1 121.0648 -6.72
122.0675 C7[13]CH9O+ 1 122.0687 -9.54
123.0438 C7H7O2+ 1 123.0441 -2.25
123.0797 C8H11O+ 1 123.0804 -5.63
125.0587 C7H9O2+ 1 125.0597 -8.2
128.0618 C10H8+ 1 128.0621 -1.65
129.0692 C10H9+ 1 129.0699 -5.43
131.0472 C9H7O+ 1 131.0491 -14.81
131.0845 C10H11+ 1 131.0855 -7.63
132.0566 C9H8O+ 1 132.057 -2.69
133.0636 C9H9O+ 1 133.0648 -8.95
133.1004 C10H13+ 1 133.1012 -5.85
134.0669 C8[13]CH9O+ 1 134.0687 -13.64
135.0793 C9H11O+ 1 135.0804 -8.48
136.083 C8[13]CH11O+ 1 136.0843 -9.84
137.0587 C8H9O2+ 1 137.0597 -7.44
137.095 C9H13O+ 1 137.0961 -8.15
138.0618 C7[13]CH9O2+ 1 138.0636 -12.78
139.0745 C8H11O2+ 1 139.0754 -6.45
141.0542 C7H9O3+ 1 141.0546 -2.79
141.0683 C11H9+ 1 141.0699 -10.88
143.0843 C11H11+ 1 143.0855 -8.85
145.0639 C10H9O+ 1 145.0648 -6
145.0999 C11H13+ 1 145.1012 -9.13
147.0795 C10H11O+ 1 147.0804 -6.13
148.0827 C9[13]CH11O+ 1 148.0843 -10.97
149.0584 C9H9O2+ 1 149.0597 -8.54
149.0949 C10H13O+ 1 149.0961 -7.67
151.0738 C9H11O2+ 1 151.0754 -10.53
153.0898 C9H13O2+ 1 153.091 -7.58
155.0689 C8H11O3+ 1 155.0703 -8.97
155.0844 C12H11+ 1 155.0855 -7.07
156.0728 C7[13]CH11O3+ 1 156.0742 -8.72
157.0999 C12H13+ 1 157.1012 -7.83
158.0711 C11H10O+ 1 158.0726 -9.32
159.0797 C11H11O+ 1 159.0804 -4.67
160.0836 C10[13]CH11O+ 1 160.0843 -4.9
161.0949 C11H13O+ 1 161.0961 -7.19
162.0989 C10[13]CH13O+ 1 162.1 -6.94
163.0742 C10H11O2+ 1 163.0754 -7.19
164.0779 C9[13]CH11O2+ 1 164.0793 -8.34
165.0886 C10H13O2+ 1 165.091 -14.47
167.0687 C9H11O3+ 1 167.0703 -9.14
167.0838 C13H11+ 1 167.0855 -10.19
169.1002 C13H13+ 1 169.1012 -5.92
171.0793 C12H11O+ 1 171.0804 -6.83
172.0832 C11[13]CH11O+ 1 172.0843 -6.6
173.095 C12H13O+ 1 173.0961 -6.14
174.0982 C11[13]CH13O+ 1 174.1 -10.04
175.0742 C11H11O2+ 1 175.0754 -6.84
175.1107 C12H15O+ 1 175.1117 -5.73
177.0903 C11H13O2+ 1 177.091 -4.18
179.0853 C14H11+ 1 179.0855 -1.26
179.1044 C11H15O2+ 1 179.1067 -12.59
181.0844 C10H13O3+ 1 181.0859 -8.51
183.0797 C13H11O+ 1 183.0804 -4.22
183.1158 C14H15+ 1 183.1168 -5.74
184.0855 C13H12O+ 1 184.0883 -14.78
185.095 C13H13O+ 1 185.0961 -5.67
186.0995 C12[13]CH13O+ 1 186.1 -2.87
187.074 C12H11O2+ 1 187.0754 -7.2
187.1108 C13H15O+ 1 187.1117 -4.8
188.1146 C12[13]CH15O+ 1 188.1156 -5.63
189.0898 C12H13O2+ 1 189.091 -6.39
192.0922 C15H12+ 1 192.0934 -6.25
193.0999 C15H13+ 1 193.1012 -6.81
195.0791 C14H11O+ 1 195.0804 -7.07
195.099 C11H15O3+ 1 195.1016 -13.28
195.1153 C15H15+ 1 195.1168 -7.73
196.0872 C14H12O+ 1 196.0883 -5.27
197.0951 C14H13O+ 1 197.0961 -5.14
197.1309 C15H17+ 1 197.1325 -7.82
198.1 C13[13]CH13O+ 1 198.1 0.12
199.0737 C13H11O2+ 1 199.0754 -8.3
199.1107 C14H15O+ 1 199.1117 -5.41
200.1142 C13[13]CH15O+ 1 200.1156 -6.99
201.09 C13H13O2+ 1 201.091 -5
201.1266 C14H17O+ 1 201.1274 -3.82
202.0945 C12[13]CH13O2+ 1 202.0949 -1.82
203.1049 C13H15O2+ 1 203.1067 -8.47
205.1 C16H13+ 1 205.1012 -5.84
207.1159 C16H15+ 1 207.1168 -4.41
208.0874 C15H12O+ 1 208.0883 -4.2
208.12 C15[13]CH15+ 1 208.1207 -3.4
209.0947 C15H13O+ 1 209.0961 -6.56
209.1314 C16H17+ 1 209.1325 -5.12
210.1011 C15H14O+ 1 210.1039 -13.47
211.1105 C15H15O+ 1 211.1117 -5.98
212.1155 C14[13]CH15O+ 1 212.1156 -0.83
213.0904 C14H13O2+ 1 213.091 -2.62
213.1264 C15H17O+ 1 213.1274 -4.79
214.1298 C14[13]CH17O+ 1 214.1313 -7.1
215.106 C14H15O2+ 1 215.1067 -3.1
215.1432 C15H19O+ 1 215.143 0.51
219.1145 C17H15+ 1 219.1168 -10.51
221.0951 C16H13O+ 1 221.0961 -4.54
221.1315 C17H17+ 1 221.1325 -4.46
222.102 C16H14O+ 1 222.1039 -8.63
223.1107 C16H15O+ 1 223.1117 -4.55
224.1164 C16H16O+ 1 224.1196 -13.91
225.1268 C16H17O+ 1 225.1274 -2.55
226.1337 C16H18O+ 1 226.1352 -6.79
227.1054 C15H15O2+ 1 227.1067 -5.42
227.1412 C16H19O+ 1 227.143 -8.24
228.1451 C15[13]CH19O+ 1 228.1469 -8.08
229.0865 C14H13O3+ 1 229.0859 2.61
229.1537 C14[13]C2H19O+ 1 229.1503 14.99
231.1153 C18H15+ 1 231.1168 -6.73
233.0945 C17H13O+ 1 233.0961 -6.76
233.1319 C18H17+ 1 233.1325 -2.27
234.1029 C17H14O+ 1 234.1039 -4.47
235.1105 C17H15O+ 1 235.1117 -5.47
235.1474 C18H19+ 1 235.1481 -3.1
236.1158 C16[13]CH15O+ 1 236.1156 0.68
237.1269 C17H17O+ 1 237.1274 -1.95
238.1303 C16[13]CH17O+ 1 238.1313 -4.37
239.1061 C16H15O2+ 1 239.1067 -2.5
239.1423 C17H19O+ 1 239.143 -3.09
240.1459 C16[13]CH19O+ 1 240.1469 -4.43
241.1204 C16H17O2+ 1 241.1223 -7.78
241.1578 C17H21O+ 1 241.1587 -3.66
242.1614 C16[13]CH21O+ 1 242.1626 -4.92
243.1144 C19H15+ 1 243.1168 -9.92
243.1355 C16H19O2+ 1 243.138 -10.23
245.093 C18H13O+ 1 245.0961 -12.5
245.1313 C19H17+ 1 245.1325 -4.81
246.1019 C18H14O+ 1 246.1039 -8.04
247.1108 C18H15O+ 1 247.1117 -3.95
247.1479 C19H19+ 2 247.1481 -1.06
248.1188 C18H16O+ 1 248.1196 -3.16
249.0897 C17H13O2+ 1 249.091 -5.28
249.1264 C18H17O+ 1 249.1274 -4.18
250.1318 C17[13]CH17O+ 1 250.1313 2.07
251.1062 C17H15O2+ 1 251.1067 -1.65
251.1424 C18H19O+ 1 251.143 -2.71
252.1474 C17[13]CH19O+ 1 252.1469 1.63
253.1204 C17H17O2+ 1 253.1223 -7.6
253.1581 C18H21O+ 1 253.1587 -2.23
254.123 C16[13]CH17O2+ 1 254.1262 -12.78
254.1624 C17[13]CH21O+ 1 254.1626 -0.76
255.1371 C17H19O2+ 1 255.138 -3.25
255.1702 C18H23O+ 1 255.1743 -16.29
258.1027 C19H14O+ 1 258.1039 -4.55
259.1108 C19H15O+ 1 259.1117 -3.6
259.1472 C20H19+ 1 259.1481 -3.59
260.1174 C19H16O+ 1 260.1196 -8.35
261.1265 C19H17O+ 1 261.1274 -3.23
262.1331 C19H18O+ 1 262.1352 -8.2
263.1062 C18H15O2+ 1 263.1067 -1.6
263.1422 C19H19O+ 1 263.143 -3.36
264.1126 C18H16O2+ 1 264.1145 -7.3
264.148 C19H20O+ 1 264.1509 -10.85
265.1581 C19H21O+ 2 265.1587 -2.29
266.1611 C18[13]CH21O+ 1 266.1626 -5.72
267.1005 C17H15O3+ 1 267.1016 -3.97
267.1376 C18H19O2+ 1 267.138 -1.47
267.1719 C19H23O+ 1 267.1743 -9.31
268.1409 C17[13]CH19O2+ 1 268.1419 -3.58
269.1526 C18H21O2+ 1 269.1536 -3.74
271.1306 C17H19O3+ 1 271.1329 -8.47
272.1189 C20H16O+ 2 272.1196 -2.45
273.1234 C19[13]CH16O+ 1 273.1235 -0.34
275.1419 C20H19O+ 1 275.143 -4.1
276.1115 C19H16O2+ 1 276.1145 -10.94
276.1457 C19[13]CH19O+ 1 276.1469 -4.61
277.122 C19H17O2+ 1 277.1223 -1.17
277.1581 C20H21O+ 2 277.1587 -2.23
278.1257 C19H18O2+ 1 278.1301 -16.09
278.1616 C19[13]CH21O+ 1 278.1626 -3.72
279.1365 C19H19O2+ 1 279.138 -5.07
279.1666 C18[13]C2H21O+ 1 279.1659 2.27
280.143 C19H20O2+ 1 280.1458 -9.8
281.1176 C18H17O3+ 1 281.1172 1.23
281.1527 C19H21O2+ 1 281.1536 -3.39
282.1581 C19H22O2+ 1 282.1614 -11.71
283.1689 C19H23O2+ 1 283.1693 -1.37
284.172 C18[13]CH23O2+ 1 284.1732 -3.96
287.1425 C21H19O+ 2 287.143 -1.93
288.1453 C20[13]CH19O+ 1 288.1469 -5.6
290.1296 C20H18O2+ 1 290.1301 -1.66
291.1346 C20H19O2+ 1 291.138 -11.44
292.1451 C20H20O2+ 1 292.1458 -2.42
293.1529 C20H21O2+ 1 293.1536 -2.26
294.1579 C19[13]CH21O2+ 1 294.1575 1.31
295.1321 C19H19O3+ 1 295.1329 -2.65
295.1685 C20H23O2+ 1 295.1693 -2.62
296.1715 C19[13]CH23O2+ 1 296.1732 -5.72
297.1465 C19H21O3+ 1 297.1485 -6.65
297.1734 C18[13]C2H23O2+ 1 297.1765 -10.63
305.153 C21H21O2+ 1 305.1536 -1.87
306.1556 C20[13]CH21O2+ 1 306.1575 -6.24
307.1559 C19[13]C2H21O2+ 1 307.1609 -16.1
311.1649 C20H23O3+ 1 311.1642 2.44
313.1795 C20H25O3+ 1 313.1798 -1.09
314.1821 C19[13]CH25O3+ 1 314.1837 -5.13
323.1637 C21H23O3+ 1 323.1642 -1.43
324.1668 C20[13]CH23O3+ 1 324.1681 -3.94
325.17 C19[13]C2H23O3+ 1 325.1714 -4.42
341.1744 C21H25O4+ 1 341.1747 -0.92
342.1774 C20[13]CH25O4+ 1 342.1786 -3.58
399.2164 C24H31O5+ 1 399.2166 -0.48
400.2195 C23[13]CH31O5+ 1 400.2205 -2.58
401.2232 C22[13]C2H31O5+ 1 401.2239 -1.67
PK$NUM_PEAK: 206
PK$PEAK: m/z int. rel.int.
115.0541 1404 8
117.0694 1692 10
119.0849 6080 36
121.064 25032 152
122.0675 3032 18
123.0438 1016 6
123.0797 1808 10
125.0587 1192 7
128.0618 1604 9
129.0692 1928 11
131.0472 1208 7
131.0845 4376 26
132.0566 2016 12
133.0636 5060 30
133.1004 1800 10
134.0669 844 5
135.0793 26056 158
136.083 2996 18
137.0587 10020 60
137.095 1024 6
138.0618 992 6
139.0745 5204 31
141.0542 2984 18
141.0683 932 5
143.0843 3332 20
145.0639 7412 45
145.0999 3896 23
147.0795 164432 999
148.0827 14648 88
149.0584 3284 19
149.0949 3776 22
151.0738 4120 25
153.0898 1516 9
155.0689 8704 52
155.0844 3100 18
156.0728 1148 6
157.0999 5740 34
158.0711 3720 22
159.0797 21176 128
160.0836 3268 19
161.0949 22372 135
162.0989 2436 14
163.0742 14532 88
164.0779 1632 9
165.0886 1208 7
167.0687 2072 12
167.0838 860 5
169.1002 2552 15
171.0793 60492 367
172.0832 9304 56
173.095 119240 724
174.0982 15636 94
175.0742 1352 8
175.1107 4368 26
177.0903 2952 17
179.0853 1040 6
179.1044 1304 7
181.0844 4892 29
183.0797 3436 20
183.1158 908 5
184.0855 1068 6
185.095 20296 123
186.0995 3416 20
187.074 3220 19
187.1108 13432 81
188.1146 1944 11
189.0898 3556 21
192.0922 1344 8
193.0999 1664 10
195.0791 4072 24
195.099 988 6
195.1153 1072 6
196.0872 2204 13
197.0951 17328 105
197.1309 1940 11
198.1 3560 21
199.0737 1172 7
199.1107 13712 83
200.1142 2152 13
201.09 4140 25
201.1266 1836 11
202.0945 832 5
203.1049 1308 7
205.1 1004 6
207.1159 5608 34
208.0874 1864 11
208.12 1420 8
209.0947 13700 83
209.1314 2008 12
210.1011 7712 46
211.1105 30756 186
212.1155 5260 31
213.0904 3168 19
213.1264 13036 79
214.1298 2812 17
215.106 4240 25
215.1432 1048 6
219.1145 1308 7
221.0951 9788 59
221.1315 1844 11
222.102 5988 36
223.1107 21256 129
224.1164 6484 39
225.1268 121340 737
226.1337 83604 507
227.1054 2656 16
227.1412 47576 289
228.1451 9128 55
229.0865 1060 6
229.1537 932 5
231.1153 924 5
233.0945 1056 6
233.1319 1416 8
234.1029 2456 14
235.1105 16076 97
235.1474 1652 10
236.1158 4328 26
237.1269 40108 243
238.1303 8608 52
239.1061 3316 20
239.1423 26568 161
240.1459 6216 37
241.1204 1976 12
241.1578 20732 125
242.1614 3812 23
243.1144 908 5
243.1355 1024 6
245.093 956 5
245.1313 960 5
246.1019 2392 14
247.1108 3124 18
247.1479 1992 12
248.1188 6328 38
249.0897 1020 6
249.1264 17112 103
250.1318 5032 30
251.1062 1752 10
251.1424 15148 92
252.1474 4400 26
253.1204 4860 29
253.1581 10176 61
254.123 976 5
254.1624 2460 14
255.1371 3336 20
255.1702 920 5
258.1027 860 5
259.1108 1120 6
259.1472 2872 17
260.1174 1772 10
261.1265 9932 60
262.1331 8864 53
263.1062 3336 20
263.1422 37352 226
264.1126 1496 9
264.148 19092 115
265.1581 101844 618
266.1611 23952 145
267.1005 1064 6
267.1376 6624 40
267.1719 6388 38
268.1409 1844 11
269.1526 1948 11
271.1306 824 5
272.1189 4856 29
273.1234 1392 8
275.1419 8112 49
276.1115 1036 6
276.1457 2808 17
277.122 3564 21
277.1581 50336 305
278.1257 1568 9
278.1616 12572 76
279.1365 6448 39
279.1666 1708 10
280.143 2840 17
281.1176 1196 7
281.1527 12708 77
282.1581 5128 31
283.1689 10872 66
284.172 2524 15
287.1425 17772 107
288.1453 4028 24
290.1296 2900 17
291.1346 1080 6
292.1451 1176 7
293.1529 9976 60
294.1579 2528 15
295.1321 1808 10
295.1685 28096 170
296.1715 7008 42
297.1465 1848 11
297.1734 868 5
305.153 35772 217
306.1556 8712 52
307.1559 852 5
311.1649 2616 15
313.1795 5264 31
314.1821 1656 10
323.1637 50068 304
324.1668 11544 70
325.17 1272 7
341.1744 15400 93
342.1774 4028 24
399.2164 41148 249
400.2195 13316 80
401.2232 1896 11
//
