ACCESSION: MSBNK-Athens_Univ-AU282203
RECORD_TITLE: Budesonide; 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 2822
CH$NAME: Budesonide
CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-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: C25H34O6
CH$EXACT_MASS: 430.2355388
CH$SMILES: [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@H](CCC)O2)C(=O)CO
CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1
CH$LINK: CAS
51372-29-3
CH$LINK: PUBCHEM
CID:40000
CH$LINK: INCHIKEY
VOVIALXJUBGFJZ-VXKMTNQYSA-N
CH$LINK: CHEMSPIDER
36566
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.313 min
AC$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 431.2426
MS$FOCUSED_ION: PRECURSOR_M/Z 431.2428
MS$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$SPLASH: splash10-00fs-0791000000-9ae438ee20cb9318eecd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0542 C9H7+ 1 115.0542 -0.25
117.0695 C9H9+ 1 117.0699 -2.84
119.0849 C9H11+ 1 119.0855 -5.27
120.088 C8[13]CH11+ 1 120.0894 -12.15
121.0641 C8H9O+ 1 121.0648 -5.87
122.0675 C7[13]CH9O+ 1 122.0687 -9.51
123.0803 C8H11O+ 1 123.0804 -1.11
125.0595 C7H9O2+ 1 125.0597 -1.34
128.0621 C10H8+ 1 128.0621 0.57
129.0686 C10H9+ 1 129.0699 -9.57
131.048 C9H7O+ 1 131.0491 -8.58
131.0845 C10H11+ 1 131.0855 -7.82
132.0558 C9H8O+ 1 132.057 -8.5
133.0634 C9H9O+ 1 133.0648 -10.34
133.1005 C10H13+ 1 133.1012 -4.93
135.0793 C9H11O+ 1 135.0804 -8.19
136.0831 C8[13]CH11O+ 1 136.0843 -9.46
137.0585 C8H9O2+ 1 137.0597 -8.45
137.0945 C9H13O+ 1 137.0961 -11.93
139.0745 C8H11O2+ 1 139.0754 -5.83
141.0536 C7H9O3+ 1 141.0546 -7.45
143.0846 C11H11+ 1 143.0855 -6.44
144.0884 C10[13]CH11+ 1 144.0894 -7.32
145.0639 C10H9O+ 1 145.0648 -6.4
145.1002 C11H13+ 1 145.1012 -6.83
147.0795 C10H11O+ 1 147.0804 -6.19
148.0827 C9[13]CH11O+ 1 148.0843 -11.08
149.0587 C9H9O2+ 1 149.0597 -6.49
149.0948 C10H13O+ 1 149.0961 -8.69
151.0741 C9H11O2+ 1 151.0754 -8.01
153.09 C9H13O2+ 1 153.091 -6.42
155.0691 C8H11O3+ 1 155.0703 -7.83
155.084 C12H11+ 1 155.0855 -10.07
157.0638 C11H9O+ 1 157.0648 -6.57
157.1001 C12H13+ 1 157.1012 -6.87
158.0716 C11H10O+ 1 158.0726 -6.15
159.0792 C11H11O+ 1 159.0804 -7.85
159.1156 C12H15+ 1 159.1168 -7.84
160.0837 C10[13]CH11O+ 1 160.0843 -4.12
161.0949 C11H13O+ 1 161.0961 -7.09
162.0989 C10[13]CH13O+ 1 162.1 -7.02
163.0745 C10H11O2+ 1 163.0754 -5.25
164.077 C9[13]CH11O2+ 1 164.0793 -14.03
165.0904 C10H13O2+ 1 165.091 -3.71
167.0685 C9H11O3+ 1 167.0703 -10.55
167.083 C13H11+ 1 167.0855 -15.01
169.0858 C9H13O3+ 1 169.0859 -0.7
169.1002 C13H13+ 1 169.1012 -5.79
171.0795 C12H11O+ 1 171.0804 -5.7
172.0828 C11[13]CH11O+ 1 172.0843 -9.22
173.0952 C12H13O+ 1 173.0961 -4.94
174.0981 C11[13]CH13O+ 1 174.1 -10.65
175.074 C11H11O2+ 1 175.0754 -7.67
175.1103 C12H15O+ 1 175.1117 -8.43
177.0898 C11H13O2+ 1 177.091 -6.68
179.0843 C14H11+ 1 179.0855 -6.62
179.1065 C11H15O2+ 1 179.1067 -0.8
181.0854 C10H13O3+ 1 181.0859 -3.01
181.098 C14H13+ 1 181.1012 -17.48
183.0793 C13H11O+ 1 183.0804 -6.43
184.0867 C13H12O+ 1 184.0883 -8.76
185.0951 C13H13O+ 1 185.0961 -5.56
186.0991 C12[13]CH13O+ 1 186.1 -4.69
187.0745 C12H11O2+ 1 187.0754 -4.57
187.111 C13H15O+ 1 187.1117 -4.03
188.1133 C12[13]CH15O+ 1 188.1156 -12.36
189.0897 C12H13O2+ 1 189.091 -6.69
191.1052 C12H15O2+ 1 191.1067 -7.69
193.1002 C15H13+ 1 193.1012 -5.01
195.0793 C14H11O+ 1 195.0804 -5.74
195.1166 C15H15+ 1 195.1168 -1.4
196.0853 C14H12O+ 1 196.0883 -15.36
197.0952 C14H13O+ 1 197.0961 -4.34
197.1317 C15H17+ 1 197.1325 -3.72
198.1004 C14H14O+ 1 198.1039 -17.68
199.074 C13H11O2+ 1 199.0754 -6.9
199.1108 C14H15O+ 1 199.1117 -4.73
200.1149 C13[13]CH15O+ 1 200.1156 -3.59
201.0903 C13H13O2+ 1 201.091 -3.68
201.126 C14H17O+ 1 201.1274 -6.74
203.1058 C13H15O2+ 1 203.1067 -4.35
205.1 C16H13+ 1 205.1012 -5.64
205.1213 C13H17O2+ 1 205.1223 -4.78
207.1164 C16H15+ 1 207.1168 -2
208.0875 C15H12O+ 1 208.0883 -3.62
208.1201 C15[13]CH15+ 1 208.1207 -3.17
209.0953 C15H13O+ 1 209.0961 -3.72
209.1318 C16H17+ 1 209.1325 -3.06
210.1021 C15H14O+ 1 210.1039 -8.74
211.0734 C14H11O2+ 1 211.0754 -9.16
211.1108 C15H15O+ 1 211.1117 -4.4
212.1158 C14[13]CH15O+ 1 212.1156 0.85
213.0912 C14H13O2+ 1 213.091 0.78
213.1269 C15H17O+ 1 213.1274 -2.51
214.0948 C13[13]CH13O2+ 1 214.0949 -0.29
214.1305 C14[13]CH17O+ 1 214.1313 -3.78
215.1059 C14H15O2+ 1 215.1067 -3.69
215.1424 C15H19O+ 1 215.143 -2.9
219.1016 C13H15O3+ 1 219.1016 0.33
219.1147 C17H15+ 1 219.1168 -9.54
221.0953 C16H13O+ 1 221.0961 -3.43
221.1307 C17H17+ 1 221.1325 -8.18
222.1018 C16H14O+ 1 222.1039 -9.65
223.1107 C16H15O+ 1 223.1117 -4.72
224.1169 C16H16O+ 1 224.1196 -11.82
225.1268 C16H17O+ 1 225.1274 -2.51
226.1339 C16H18O+ 1 226.1352 -5.99
227.1068 C15H15O2+ 1 227.1067 0.66
227.1417 C16H19O+ 1 227.143 -5.71
228.1451 C15[13]CH19O+ 1 228.1469 -8.23
229.0839 C14H13O3+ 1 229.0859 -8.8
229.1206 C15H17O2+ 1 229.1223 -7.38
229.1527 C14[13]C2H19O+ 1 229.1503 10.27
231.1163 C18H15+ 1 231.1168 -2.34
233.0949 C17H13O+ 1 233.0961 -5.13
233.1311 C18H17+ 1 233.1325 -6.09
234.1033 C17H14O+ 1 234.1039 -2.68
235.1109 C17H15O+ 1 235.1117 -3.5
235.1467 C18H19+ 1 235.1481 -5.98
236.1166 C16[13]CH15O+ 1 236.1156 4.11
237.1267 C17H17O+ 1 237.1274 -3.08
238.1304 C16[13]CH17O+ 1 238.1313 -3.8
239.1051 C16H15O2+ 1 239.1067 -6.67
239.1422 C17H19O+ 1 239.143 -3.58
240.1457 C16[13]CH19O+ 1 240.1469 -5.3
241.1204 C16H17O2+ 1 241.1223 -8.01
241.1578 C17H21O+ 1 241.1587 -3.77
242.1613 C16[13]CH21O+ 1 242.1626 -5.44
243.1375 C16H19O2+ 1 243.138 -2.05
244.1226 C19H16+ 1 244.1247 -8.27
245.096 C18H13O+ 2 245.0961 -0.18
245.1297 C19H17+ 1 245.1325 -11.17
246.1032 C18H14O+ 1 246.1039 -3.05
247.1106 C18H15O+ 1 247.1117 -4.72
247.1471 C19H19+ 1 247.1481 -4.29
248.1179 C18H16O+ 1 248.1196 -6.91
249.0928 C17H13O2+ 1 249.091 7.2
249.1266 C18H17O+ 1 249.1274 -3.11
249.1625 C19H21+ 1 249.1638 -4.97
250.1319 C17[13]CH17O+ 1 250.1313 2.46
251.1064 C17H15O2+ 1 251.1067 -0.93
251.142 C18H19O+ 1 251.143 -4.14
252.146 C17[13]CH19O+ 1 252.1469 -3.72
253.1199 C17H17O2+ 1 253.1223 -9.49
253.1577 C18H21O+ 1 253.1587 -3.73
254.1246 C16[13]CH17O2+ 1 254.1262 -6.41
254.162 C17[13]CH21O+ 1 254.1626 -2.43
255.1367 C17H19O2+ 1 255.138 -5.11
255.1732 C18H23O+ 1 255.1743 -4.32
256.1414 C16[13]CH19O2+ 1 256.1419 -1.85
258.1004 C19H14O+ 1 258.1039 -13.77
259.1108 C19H15O+ 1 259.1117 -3.57
259.1482 C20H19+ 2 259.1481 0.15
260.1181 C19H16O+ 1 260.1196 -5.56
261.1264 C19H17O+ 1 261.1274 -3.89
262.1337 C19H18O+ 1 262.1352 -5.74
263.1059 C18H15O2+ 1 263.1067 -2.7
263.1422 C19H19O+ 1 263.143 -3.08
264.111 C18H16O2+ 1 264.1145 -13.26
264.1486 C19H20O+ 1 264.1509 -8.7
265.121 C18H17O2+ 1 265.1223 -4.84
265.1586 C19H21O+ 2 265.1587 -0.45
266.1621 C18[13]CH21O+ 1 266.1626 -2
267.0996 C17H15O3+ 1 267.1016 -7.43
267.1373 C18H19O2+ 1 267.138 -2.49
267.1729 C19H23O+ 1 267.1743 -5.26
268.1408 C17[13]CH19O2+ 1 268.1419 -4.05
268.1766 C18[13]CH23O+ 1 268.1782 -5.97
269.1501 C18H21O2+ 1 269.1536 -13.01
272.1195 C20H16O+ 2 272.1196 -0.13
273.1242 C19[13]CH16O+ 1 273.1235 2.85
274.1323 C20H18O+ 1 274.1352 -10.65
275.1422 C20H19O+ 2 275.143 -3.03
276.1136 C19H16O2+ 1 276.1145 -3.28
276.1468 C19[13]CH19O+ 1 276.1469 -0.52
277.1213 C19H17O2+ 1 277.1223 -3.59
277.1581 C20H21O+ 2 277.1587 -1.96
278.1244 C19H18O2+ 1 278.1301 -20.67
278.1613 C19[13]CH21O+ 1 278.1626 -4.63
279.1368 C19H19O2+ 1 279.138 -4.31
279.1717 C20H23O+ 1 279.1743 -9.63
280.1433 C19H20O2+ 1 280.1458 -8.77
280.18 C20H24O+ 1 280.1822 -7.85
281.1172 C18H17O3+ 1 281.1172 0.06
281.1526 C19H21O2+ 1 281.1536 -3.69
281.1908 C20H25O+ 2 281.19 2.81
282.157 C18[13]CH21O2+ 1 282.1575 -1.96
283.168 C19H23O2+ 1 283.1693 -4.32
284.171 C18[13]CH23O2+ 1 284.1732 -7.45
287.1424 C21H19O+ 2 287.143 -2.32
288.1453 C20[13]CH19O+ 1 288.1469 -5.67
289.1571 C21H21O+ 1 289.1587 -5.37
290.1297 C20H18O2+ 1 290.1301 -1.57
290.1614 C20[13]CH21O+ 1 290.1626 -4.27
291.1357 C20H19O2+ 1 291.138 -7.62
292.1428 C20H20O2+ 1 292.1458 -10.27
293.1531 C20H21O2+ 1 293.1536 -1.76
293.1889 C21H25O+ 2 293.19 -3.73
294.1563 C19[13]CH21O2+ 1 294.1575 -4.11
295.1336 C19H19O3+ 1 295.1329 2.44
295.1686 C20H23O2+ 1 295.1693 -2.13
296.1719 C19[13]CH23O2+ 1 296.1732 -4.18
297.1484 C19H21O3+ 1 297.1485 -0.33
297.1799 C20H25O2+ 1 297.1849 -16.81
299.1627 C19H23O3+ 1 299.1642 -5.03
303.1384 C21H19O2+ 1 303.138 1.62
305.1531 C21H21O2+ 1 305.1536 -1.76
306.1573 C20[13]CH21O2+ 1 306.1575 -0.54
307.1681 C21H23O2+ 1 307.1693 -3.88
308.1723 C20[13]CH23O2+ 1 308.1732 -2.82
311.1655 C20H23O3+ 1 311.1642 4.36
313.1793 C20H25O3+ 1 313.1798 -1.63
314.1814 C20H26O3+ 1 314.1876 -19.84
321.1468 C21H21O3+ 1 321.1485 -5.48
323.1639 C21H23O3+ 1 323.1642 -0.99
324.1669 C20[13]CH23O3+ 1 324.1681 -3.56
325.1779 C21H25O3+ 1 325.1798 -6.02
326.1838 C20[13]CH25O3+ 1 326.1837 0.29
341.1738 C21H25O4+ 1 341.1747 -2.73
342.1776 C20[13]CH25O4+ 1 342.1786 -3.05
377.2161 C25H29O3+ 1 377.2111 13.23
413.2319 C25H33O5+ 1 413.2323 -0.78
414.235 C24[13]CH33O5+ 1 414.2362 -2.7
415.2382 C23[13]C2H33O5+ 1 415.2395 -3.14
PK$NUM_PEAK: 224
PK$PEAK: m/z int. rel.int.
115.0542 1100 6
117.0695 1924 10
119.0849 7940 44
120.088 1260 7
121.0641 28968 163
122.0675 2172 12
123.0803 2172 12
125.0595 1608 9
128.0621 1604 9
129.0686 2356 13
131.048 1148 6
131.0845 4684 26
132.0558 3220 18
133.0634 4976 28
133.1005 2996 16
135.0793 26160 147
136.0831 2496 14
137.0585 9548 53
137.0945 896 5
139.0745 6060 34
141.0536 976 5
143.0846 4876 27
144.0884 960 5
145.0639 7880 44
145.1002 4968 27
147.0795 177356 999
148.0827 16216 91
149.0587 4224 23
149.0948 3820 21
151.0741 4552 25
153.09 1348 7
155.0691 8852 49
155.084 2420 13
157.0638 1464 8
157.1001 5156 29
158.0716 5704 32
159.0792 26932 151
159.1156 1784 10
160.0837 3652 20
161.0949 21412 120
162.0989 2308 13
163.0745 14752 83
164.077 1688 9
165.0904 2904 16
167.0685 2024 11
167.083 988 5
169.0858 1240 6
169.1002 1900 10
171.0795 80656 454
172.0828 10524 59
173.0952 148684 837
174.0981 16900 95
175.074 1652 9
175.1103 4732 26
177.0898 3376 19
179.0843 1216 6
179.1065 1304 7
181.0854 4048 22
181.098 1436 8
183.0793 3796 21
184.0867 1048 5
185.0951 23244 130
186.0991 3764 21
187.0745 3872 21
187.111 13740 77
188.1133 2088 11
189.0897 3368 18
191.1052 1328 7
193.1002 1788 10
195.0793 3632 20
195.1166 1268 7
196.0853 1772 9
197.0952 16604 93
197.1317 1032 5
198.1004 4840 27
199.074 1524 8
199.1108 16984 95
200.1149 2504 14
201.0903 4728 26
201.126 1716 9
203.1058 2036 11
205.1 1164 6
205.1213 1108 6
207.1164 3868 21
208.0875 2252 12
208.1201 1136 6
209.0953 12080 68
209.1318 1660 9
210.1021 6272 35
211.0734 1432 8
211.1108 19416 109
212.1158 4316 24
213.0912 4000 22
213.1269 13108 73
214.0948 936 5
214.1305 2368 13
215.1059 3360 18
215.1424 1568 8
219.1016 1212 6
219.1147 1448 8
221.0953 10200 57
221.1307 1828 10
222.1018 5608 31
223.1107 25088 141
224.1169 7712 43
225.1268 88796 500
226.1339 64420 362
227.1068 3576 20
227.1417 55788 314
228.1451 9000 50
229.0839 1116 6
229.1206 908 5
229.1527 1004 5
231.1163 896 5
233.0949 1740 9
233.1311 1172 6
234.1033 2304 12
235.1109 15748 88
235.1467 1636 9
236.1166 4728 26
237.1267 37468 211
238.1304 7520 42
239.1051 3896 21
239.1422 33032 186
240.1457 6800 38
241.1204 1560 8
241.1578 13360 75
242.1613 2528 14
243.1375 2296 12
244.1226 1044 5
245.096 1496 8
245.1297 1260 7
246.1032 1980 11
247.1106 5140 28
247.1471 1716 9
248.1179 7004 39
249.0928 1100 6
249.1266 18972 106
249.1625 1488 8
250.1319 5020 28
251.1064 1924 10
251.142 19284 108
252.146 4976 28
253.1199 3736 21
253.1577 8788 49
254.1246 960 5
254.162 2136 12
255.1367 4728 26
255.1732 1192 6
256.1414 1016 5
258.1004 1348 7
259.1108 2160 12
259.1482 2948 16
260.1181 2552 14
261.1264 11404 64
262.1337 10292 57
263.1059 3872 21
263.1422 42592 239
264.111 1712 9
264.1486 16320 91
265.121 3816 21
265.1586 58940 331
266.1621 13648 76
267.0996 1456 8
267.1373 6396 36
267.1729 8260 46
268.1408 1324 7
268.1766 1768 9
269.1501 2080 11
272.1195 4100 23
273.1242 1300 7
274.1323 2424 13
275.1422 10572 59
276.1136 1360 7
276.1468 2676 15
277.1213 4168 23
277.1581 47900 269
278.1244 1576 8
278.1613 12752 71
279.1368 9596 54
279.1717 4136 23
280.1433 3720 20
280.18 1124 6
281.1172 904 5
281.1526 16196 91
281.1908 1356 7
282.157 4164 23
283.168 15320 86
284.171 3300 18
287.1424 16044 90
288.1453 3924 22
289.1571 4616 26
290.1297 2428 13
290.1614 1544 8
291.1357 1088 6
292.1428 2016 11
293.1531 10104 56
293.1889 1752 9
294.1563 3416 19
295.1336 1484 8
295.1686 24676 138
296.1719 6584 37
297.1484 1976 11
297.1799 936 5
299.1627 1244 7
303.1384 1064 5
305.1531 36080 203
306.1573 7332 41
307.1681 5952 33
308.1723 1284 7
311.1655 1952 10
313.1793 3216 18
314.1814 1296 7
321.1468 892 5
323.1639 46172 260
324.1669 10760 60
325.1779 4536 25
326.1838 920 5
341.1738 8444 47
342.1776 2252 12
377.2161 932 5
413.2319 36968 208
414.235 11988 67
415.2382 1572 8
//
