ACCESSION: MSBNK-Athens_Univ-AU283002
RECORD_TITLE: Desonide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.041 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$FOCUSED_ION: BASE_PEAK 417.2274
MS$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: splash10-0002-0389100000-88b9d3cd986cc37ab5c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0639 C8H9O+ 1 121.0648 -7.61
135.0793 C9H11O+ 1 135.0804 -8.6
137.0584 C8H9O2+ 1 137.0597 -9.44
139.0739 C8H11O2+ 1 139.0754 -10.15
141.0537 C7H9O3+ 1 141.0546 -6.71
147.0797 C10H11O+ 1 147.0804 -4.98
148.083 C9[13]CH11O+ 1 148.0843 -9.41
149.095 C10H13O+ 1 149.0961 -7.24
151.0739 C9H11O2+ 1 151.0754 -9.57
155.0692 C8H11O3+ 1 155.0703 -7.01
159.0791 C11H11O+ 1 159.0804 -8.3
161.0949 C11H13O+ 1 161.0961 -7.24
163.0741 C10H11O2+ 1 163.0754 -7.66
171.0793 C12H11O+ 1 171.0804 -6.4
172.0829 C11[13]CH11O+ 1 172.0843 -8.37
173.0951 C12H13O+ 1 173.0961 -5.49
174.0987 C11[13]CH13O+ 1 174.1 -7.68
175.1103 C12H15O+ 1 175.1117 -7.97
177.0897 C11H13O2+ 1 177.091 -7.16
181.0854 C10H13O3+ 1 181.0859 -2.76
185.0955 C13H13O+ 1 185.0961 -3.09
187.0751 C12H11O2+ 1 187.0754 -1.53
187.1109 C13H15O+ 1 187.1117 -4.6
189.0901 C12H13O2+ 1 189.091 -4.76
197.0953 C14H13O+ 1 197.0961 -4.23
199.1106 C14H15O+ 1 199.1117 -5.71
201.0908 C13H13O2+ 1 201.091 -0.92
209.0957 C15H13O+ 1 209.0961 -1.99
211.1108 C15H15O+ 1 211.1117 -4.53
213.1272 C15H17O+ 1 213.1274 -1
215.1059 C14H15O2+ 1 215.1067 -3.41
221.0956 C16H13O+ 1 221.0961 -2.18
223.1106 C16H15O+ 1 223.1117 -4.97
224.1159 C15[13]CH15O+ 1 224.1156 1.05
225.1268 C16H17O+ 1 225.1274 -2.65
226.1338 C16H18O+ 1 226.1352 -6.11
227.1418 C16H19O+ 1 227.143 -5.3
228.146 C15[13]CH19O+ 1 228.1469 -4.27
235.1109 C17H15O+ 1 235.1117 -3.76
237.1265 C17H17O+ 1 237.1274 -3.81
238.1306 C16[13]CH17O+ 1 238.1313 -2.95
239.1056 C16H15O2+ 1 239.1067 -4.3
239.1423 C17H19O+ 1 239.143 -3.01
240.1455 C16[13]CH19O+ 1 240.1469 -6.1
241.1586 C17H21O+ 2 241.1587 -0.36
242.1611 C16[13]CH21O+ 1 242.1626 -6.27
247.1102 C18H15O+ 1 247.1117 -6.23
249.1268 C18H17O+ 1 249.1274 -2.47
250.1314 C17[13]CH17O+ 1 250.1313 0.46
251.1429 C18H19O+ 2 251.143 -0.74
252.1467 C17[13]CH19O+ 1 252.1469 -0.96
253.1212 C17H17O2+ 1 253.1223 -4.45
253.1586 C18H21O+ 2 253.1587 -0.52
254.1609 C17[13]CH21O+ 1 254.1626 -6.6
255.1375 C17H19O2+ 1 255.138 -1.76
261.1267 C19H17O+ 1 261.1274 -2.78
262.1333 C19H18O+ 1 262.1352 -7.41
263.1427 C19H19O+ 2 263.143 -1.32
264.1474 C18[13]CH19O+ 1 264.1469 1.82
265.1585 C19H21O+ 2 265.1587 -0.69
266.1615 C18[13]CH21O+ 1 266.1626 -3.98
267.1371 C18H19O2+ 1 267.138 -3.39
267.1742 C19H23O+ 2 267.1743 -0.41
269.1534 C18H21O2+ 1 269.1536 -0.89
275.1428 C20H19O+ 2 275.143 -0.84
276.148 C19[13]CH19O+ 1 276.1469 3.81
277.1222 C19H17O2+ 1 277.1223 -0.49
277.1588 C20H21O+ 2 277.1587 0.28
278.1616 C19[13]CH21O+ 1 278.1626 -3.73
279.1375 C19H19O2+ 1 279.138 -1.58
279.1692 C18[13]C2H21O+ 1 279.1659 11.73
280.1421 C18[13]CH19O2+ 1 280.1419 0.7
281.1532 C19H21O2+ 1 281.1536 -1.48
282.1571 C18[13]CH21O2+ 1 282.1575 -1.5
283.1689 C19H23O2+ 1 283.1693 -1.19
284.1718 C18[13]CH23O2+ 1 284.1732 -4.64
287.1426 C21H19O+ 2 287.143 -1.37
288.1454 C20[13]CH19O+ 1 288.1469 -5.53
293.1534 C20H21O2+ 1 293.1536 -0.67
294.1575 C19[13]CH21O2+ 1 294.1575 0.07
295.1695 C20H23O2+ 1 295.1693 0.66
296.1724 C19[13]CH23O2+ 1 296.1732 -2.62
297.1477 C19H21O3+ 1 297.1485 -2.9
305.1535 C21H21O2+ 1 305.1536 -0.29
306.1567 C20[13]CH21O2+ 1 306.1575 -2.65
307.1609 C19[13]C2H21O2+ 1 307.1609 0.09
311.1639 C20H23O3+ 1 311.1642 -0.76
313.1797 C20H25O3+ 1 313.1798 -0.38
314.1831 C19[13]CH25O3+ 1 314.1837 -1.87
323.1645 C21H23O3+ 1 323.1642 0.99
324.168 C20[13]CH23O3+ 1 324.1681 -0.21
325.1703 C19[13]C2H23O3+ 1 325.1714 -3.58
341.175 C21H25O4+ 1 341.1747 0.83
342.1781 C20[13]CH25O4+ 1 342.1786 -1.55
343.1819 C19[13]C2H25O4+ 1 343.182 -0.35
363.1939 C24H27O3+ 1 363.1955 -4.35
381.2064 C24H29O4+ 1 381.206 0.95
399.2172 C24H31O5+ 1 399.2166 1.48
400.2201 C23[13]CH31O5+ 1 400.2205 -0.98
401.223 C22[13]C2H31O5+ 1 401.2239 -2.16
417.2274 C24H33O6+ 1 417.2272 0.63
418.229 C23[13]CH33O6+ 1 418.2311 -4.84
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
121.0639 9568 22
135.0793 13452 32
137.0584 7072 16
139.0739 3384 8
141.0537 2176 5
147.0797 83976 200
148.083 10184 24
149.095 2884 6
151.0739 2672 6
155.0692 11360 27
159.0791 6932 16
161.0949 13928 33
163.0741 11536 27
171.0793 27364 65
172.0829 4816 11
173.0951 77796 185
174.0987 8576 20
175.1103 2896 6
177.0897 3396 8
181.0854 8568 20
185.0955 9900 23
187.0751 2608 6
187.1109 9248 22
189.0901 2460 5
197.0953 7208 17
199.1106 8352 19
201.0908 2884 6
209.0957 4196 10
211.1108 10156 24
213.1272 8480 20
215.1059 3160 7
221.0956 3624 8
223.1106 15336 36
224.1159 3516 8
225.1268 93608 223
226.1338 62340 148
227.1418 37848 90
228.146 7516 17
235.1109 8028 19
237.1265 25752 61
238.1306 5180 12
239.1056 2400 5
239.1423 19804 47
240.1455 3996 9
241.1586 19184 45
242.1611 4568 10
247.1102 2220 5
249.1268 9324 22
250.1314 2412 5
251.1429 11528 27
252.1467 2284 5
253.1212 4228 10
253.1586 8840 21
254.1609 2152 5
255.1375 4840 11
261.1267 7800 18
262.1333 3924 9
263.1427 32768 78
264.1474 10272 24
265.1585 83948 200
266.1615 16468 39
267.1371 6424 15
267.1742 9100 21
269.1534 2236 5
275.1428 8024 19
276.148 2112 5
277.1222 3480 8
277.1588 59716 142
278.1616 13984 33
279.1375 9316 22
279.1692 2148 5
280.1421 2564 6
281.1532 19816 47
282.1571 4768 11
283.1689 19380 46
284.1718 4180 9
287.1426 17076 40
288.1454 4724 11
293.1534 16040 38
294.1575 4484 10
295.1695 86988 207
296.1724 18604 44
297.1477 3444 8
305.1535 84848 202
306.1567 20644 49
307.1609 2372 5
311.1639 7424 17
313.1797 18276 43
314.1831 4448 10
323.1645 208356 497
324.168 50348 120
325.1703 4552 10
341.175 106088 253
342.1781 27968 66
343.1819 2752 6
363.1939 2928 6
381.2064 7224 17
399.2172 418704 999
400.2201 102368 244
401.223 12412 29
417.2274 7768 18
418.229 2608 6
//
