ACCESSION: MSBNK-Athens_Univ-AU282204
RECORD_TITLE: Budesonide; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.330 min
AC$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 431.2429
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$SPLASH: splash10-00dj-0970000000-f5f0a8798d57ba332c15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0535 C9H7+ 1 115.0542 -6.16
117.0693 C9H9+ 1 117.0699 -4.82
119.0848 C9H11+ 1 119.0855 -6.47
120.0876 C8[13]CH11+ 1 120.0894 -15.05
121.0639 C8H9O+ 1 121.0648 -7.1
122.0677 C7[13]CH9O+ 1 122.0687 -7.76
123.0793 C8H11O+ 1 123.0804 -9.54
128.061 C10H8+ 1 128.0621 -8.23
129.0689 C10H9+ 1 129.0699 -7.24
130.0757 C10H10+ 1 130.0777 -15.4
131.0482 C9H7O+ 1 131.0491 -6.98
131.0844 C10H11+ 1 131.0855 -8.35
132.0557 C9H8O+ 1 132.057 -9.46
132.0876 C9[13]CH11+ 1 132.0894 -14.15
133.0635 C9H9O+ 1 133.0648 -9.79
133.1004 C10H13+ 1 133.1012 -5.59
134.0669 C8[13]CH9O+ 1 134.0687 -13.09
135.0796 C9H11O+ 1 135.0804 -6.23
136.0825 C8[13]CH11O+ 1 136.0843 -13.77
137.0585 C8H9O2+ 1 137.0597 -8.62
139.0743 C8H11O2+ 1 139.0754 -7.54
141.0539 C7H9O3+ 1 141.0546 -5.03
141.0694 C11H9+ 1 141.0699 -3.57
142.0758 C11H10+ 1 142.0777 -13.34
143.085 C11H11+ 1 143.0855 -3.94
144.0558 C10H8O+ 1 144.057 -8.1
144.0883 C10[13]CH11+ 1 144.0894 -7.85
145.0638 C10H9O+ 1 145.0648 -7.16
145.1002 C11H13+ 1 145.1012 -6.92
146.0698 C9[13]CH9O+ 1 146.0687 7.35
146.1044 C10[13]CH13+ 1 146.1051 -4.54
147.0795 C10H11O+ 1 147.0804 -6.1
148.0827 C9[13]CH11O+ 1 148.0843 -10.97
149.0589 C9H9O2+ 1 149.0597 -5.58
149.0941 C10H13O+ 1 149.0961 -13.4
151.0739 C9H11O2+ 1 151.0754 -9.34
153.0684 C12H9+ 1 153.0699 -9.54
154.0761 C12H10+ 1 154.0777 -10.37
155.0693 C8H11O3+ 1 155.0703 -6.12
155.0842 C12H11+ 1 155.0855 -8.53
156.0908 C11[13]CH11+ 1 156.0894 8.46
157.0637 C11H9O+ 1 157.0648 -6.96
157.0999 C12H13+ 1 157.1012 -7.89
158.0712 C11H10O+ 1 158.0726 -9.07
158.1046 C11[13]CH13+ 1 158.1051 -2.93
159.0793 C11H11O+ 1 159.0804 -6.92
159.1157 C12H15+ 1 159.1168 -7.32
160.0842 C10[13]CH11O+ 1 160.0843 -1.11
161.0949 C11H13O+ 1 161.0961 -7.57
162.0982 C10[13]CH13O+ 1 162.1 -10.8
163.0744 C10H11O2+ 1 163.0754 -6.08
164.0774 C9[13]CH11O2+ 1 164.0793 -11.49
165.0692 C13H9+ 1 165.0699 -4.12
165.0904 C10H13O2+ 1 165.091 -3.71
166.0757 C13H10+ 1 166.0777 -12.19
167.069 C9H11O3+ 1 167.0703 -7.69
167.0842 C13H11+ 1 167.0855 -7.75
169.0641 C12H9O+ 1 169.0648 -3.83
169.0997 C13H13+ 1 169.1012 -8.86
170.0715 C12H10O+ 1 170.0726 -6.44
171.0794 C12H11O+ 1 171.0804 -6.23
172.0835 C11[13]CH11O+ 1 172.0843 -5.16
173.0952 C12H13O+ 1 173.0961 -5.11
174.0985 C11[13]CH13O+ 1 174.1 -8.64
175.074 C11H11O2+ 1 175.0754 -8.01
175.1099 C12H15O+ 1 175.1117 -10.68
177.089 C11H13O2+ 1 177.091 -11.19
178.0779 C14H10+ 1 178.0777 1.39
179.0837 C14H11+ 1 179.0855 -10.15
180.0931 C14H12+ 1 180.0934 -1.19
181.0654 C13H9O+ 1 181.0648 3.12
181.0999 C14H13+ 1 181.1012 -7.03
182.0711 C13H10O+ 1 182.0726 -8.24
183.0792 C13H11O+ 1 183.0804 -7.04
183.1161 C14H15+ 1 183.1168 -3.85
184.0864 C13H12O+ 1 184.0883 -10.11
185.0949 C13H13O+ 1 185.0961 -6.26
186.0993 C12[13]CH13O+ 1 186.1 -3.88
187.0742 C12H11O2+ 1 187.0754 -6.26
187.1105 C13H15O+ 1 187.1117 -6.43
188.114 C12[13]CH15O+ 1 188.1156 -8.62
189.0908 C12H13O2+ 1 189.091 -1.19
191.0844 C15H11+ 1 191.0855 -5.99
192.0926 C15H12+ 1 192.0934 -3.81
193.0995 C15H13+ 1 193.1012 -8.51
194.073 C14H10O+ 1 194.0726 2.16
194.106 C15H14+ 1 194.109 -15.37
195.0796 C14H11O+ 1 195.0804 -4.52
195.1159 C15H15+ 1 195.1168 -4.86
196.0868 C14H12O+ 1 196.0883 -7.25
197.095 C14H13O+ 1 197.0961 -5.58
197.1321 C15H17+ 1 197.1325 -1.92
198.1009 C14H14O+ 1 198.1039 -15.38
199.0737 C13H11O2+ 1 199.0754 -8.46
199.1102 C14H15O+ 1 199.1117 -7.95
200.1145 C13[13]CH15O+ 1 200.1156 -5.82
201.09 C13H13O2+ 1 201.091 -5.14
201.1265 C14H17O+ 1 201.1274 -4.56
203.1063 C13H15O2+ 1 203.1067 -1.79
204.0918 C16H12+ 1 204.0934 -7.49
205.0992 C16H13+ 1 205.1012 -9.81
206.1075 C16H14+ 1 206.109 -7.36
207.0802 C15H11O+ 1 207.0804 -1.27
207.1161 C16H15+ 1 207.1168 -3.32
208.0871 C15H12O+ 1 208.0883 -5.56
208.119 C15[13]CH15+ 1 208.1207 -8.45
209.0952 C15H13O+ 1 209.0961 -4.5
209.1317 C16H17+ 1 209.1325 -3.6
210.1026 C15H14O+ 1 210.1039 -6.38
211.1108 C15H15O+ 1 211.1117 -4.29
212.1158 C14[13]CH15O+ 1 212.1156 0.62
213.0892 C14H13O2+ 1 213.091 -8.47
213.1261 C15H17O+ 1 213.1274 -5.99
214.1289 C14[13]CH17O+ 1 214.1313 -11.2
215.1062 C14H15O2+ 1 215.1067 -2.15
217.1006 C17H13+ 1 217.1012 -2.8
218.1056 C17H14+ 1 218.109 -15.63
219.08 C16H11O+ 1 219.0804 -2.15
219.1168 C17H15+ 1 219.1168 -0.14
220.0871 C16H12O+ 1 220.0883 -5.39
221.0952 C16H13O+ 1 221.0961 -4.14
221.1306 C17H17+ 1 221.1325 -8.63
222.1029 C16H14O+ 1 222.1039 -4.69
223.1108 C16H15O+ 1 223.1117 -4.3
224.1171 C16H16O+ 1 224.1196 -10.81
225.1267 C16H17O+ 1 225.1274 -3.12
226.1338 C16H18O+ 1 226.1352 -6.11
227.1045 C15H15O2+ 1 227.1067 -9.37
227.1412 C16H19O+ 1 227.143 -7.99
228.1453 C15[13]CH19O+ 1 228.1469 -7.09
229.0989 C18H13+ 1 229.1012 -9.85
230.1079 C18H14+ 1 230.109 -4.6
231.1156 C18H15+ 1 231.1168 -5.47
232.0863 C17H12O+ 1 232.0883 -8.65
232.1226 C18H16+ 1 232.1247 -8.8
233.0949 C17H13O+ 1 233.0961 -5.18
233.132 C18H17+ 1 233.1325 -2.15
234.103 C17H14O+ 1 234.1039 -3.95
235.111 C17H15O+ 1 235.1117 -3.31
235.1464 C18H19+ 1 235.1481 -7.14
236.1168 C17H16O+ 1 236.1196 -11.78
237.0898 C16H13O2+ 1 237.091 -5.2
237.1265 C17H17O+ 1 237.1274 -3.61
238.1303 C16[13]CH17O+ 1 238.1313 -4.11
239.1059 C16H15O2+ 1 239.1067 -3.19
239.1419 C17H19O+ 1 239.143 -4.76
240.1114 C16H16O2+ 1 240.1145 -12.82
240.146 C16[13]CH19O+ 1 240.1469 -3.88
241.1577 C17H21O+ 1 241.1587 -4.13
242.1632 C16[13]CH21O+ 1 242.1626 2.63
243.1166 C19H15+ 1 243.1168 -0.99
243.1384 C16H19O2+ 1 243.138 1.77
244.1239 C19H16+ 1 244.1247 -2.97
245.0951 C18H13O+ 1 245.0961 -4.07
245.1316 C19H17+ 1 245.1325 -3.52
246.1038 C18H14O+ 2 246.1039 -0.46
246.1359 C19H18+ 1 246.1403 -17.8
247.1104 C18H15O+ 1 247.1117 -5.6
247.1478 C19H19+ 2 247.1481 -1.23
248.1182 C18H16O+ 1 248.1196 -5.68
249.0897 C17H13O2+ 1 249.091 -5.29
249.1264 C18H17O+ 1 249.1274 -4.09
249.1627 C19H21+ 1 249.1638 -4.15
250.1323 C18H18O+ 1 250.1352 -11.54
251.1056 C17H15O2+ 1 251.1067 -4.14
251.1423 C18H19O+ 1 251.143 -3.13
252.1148 C17H16O2+ 1 252.1145 1.46
252.1472 C17[13]CH19O+ 1 252.1469 1.02
253.121 C17H17O2+ 1 253.1223 -5.06
253.158 C18H21O+ 1 253.1587 -2.9
254.1599 C17[13]CH21O+ 1 254.1626 -10.64
255.1398 C17H19O2+ 1 255.138 7.31
257.095 C19H13O+ 1 257.0961 -4.14
258.1011 C19H14O+ 1 258.1039 -10.98
259.1105 C19H15O+ 1 259.1117 -4.77
259.147 C20H19+ 1 259.1481 -4.17
260.118 C19H16O+ 1 260.1196 -6.19
261.1266 C19H17O+ 1 261.1274 -2.95
262.0971 C18H14O2+ 1 262.0988 -6.75
262.135 C19H18O+ 2 262.1352 -0.98
263.1067 C18H15O2+ 1 263.1067 0.03
263.1416 C19H19O+ 1 263.143 -5.49
264.1131 C18H16O2+ 1 264.1145 -5.3
264.1498 C19H20O+ 1 264.1509 -4.15
265.122 C18H17O2+ 1 265.1223 -1.03
265.1577 C19H21O+ 1 265.1587 -3.68
266.1258 C18H18O2+ 1 266.1301 -16.1
266.162 C18[13]CH21O+ 1 266.1626 -2.28
267.1382 C18H19O2+ 1 267.138 0.84
267.1731 C19H23O+ 1 267.1743 -4.77
272.1194 C20H16O+ 2 272.1196 -0.63
273.1242 C19[13]CH16O+ 1 273.1235 2.6
274.1345 C20H18O+ 2 274.1352 -2.67
275.1046 C19H15O2+ 1 275.1067 -7.59
275.1418 C20H19O+ 1 275.143 -4.44
276.1124 C19H16O2+ 1 276.1145 -7.44
276.1492 C20H20O+ 1 276.1509 -6.12
277.1217 C19H17O2+ 1 277.1223 -2.1
277.1582 C20H21O+ 2 277.1587 -1.91
278.1284 C19H18O2+ 1 278.1301 -6.26
278.1617 C19[13]CH21O+ 1 278.1626 -3.15
279.1372 C19H19O2+ 1 279.138 -2.82
279.1726 C20H23O+ 1 279.1743 -6.24
280.1418 C19H20O2+ 1 280.1458 -14.2
281.1523 C19H21O2+ 1 281.1536 -4.61
282.1581 C19H22O2+ 1 282.1614 -11.77
283.1689 C19H23O2+ 1 283.1693 -1.09
284.172 C18[13]CH23O2+ 1 284.1732 -3.96
287.1427 C21H19O+ 2 287.143 -1.08
288.1453 C20[13]CH19O+ 1 288.1469 -5.67
289.1558 C21H21O+ 1 289.1587 -9.87
290.1288 C20H18O2+ 1 290.1301 -4.44
291.1341 C20H19O2+ 1 291.138 -13.28
292.145 C20H20O2+ 1 292.1458 -2.84
293.153 C20H21O2+ 1 293.1536 -1.99
294.1593 C20H22O2+ 1 294.1614 -7.34
295.1331 C19H19O3+ 1 295.1329 0.74
295.1681 C20H23O2+ 1 295.1693 -3.92
296.1706 C19[13]CH23O2+ 1 296.1732 -8.59
305.1537 C21H21O2+ 1 305.1536 0.26
306.1571 C20[13]CH21O2+ 1 306.1575 -1.31
323.1638 C21H23O3+ 1 323.1642 -1
324.1675 C20[13]CH23O3+ 1 324.1681 -1.66
413.2325 C25H33O5+ 1 413.2323 0.65
PK$NUM_PEAK: 224
PK$PEAK: m/z int. rel.int.
115.0535 3644 21
117.0693 3252 19
119.0848 20240 119
120.0876 2524 14
121.0639 40104 237
122.0677 2956 17
123.0793 2464 14
128.061 3788 22
129.0689 5308 31
130.0757 1776 10
131.0482 2568 15
131.0844 7972 47
132.0557 5012 29
132.0876 900 5
133.0635 5844 34
133.1004 3108 18
134.0669 880 5
135.0796 38536 228
136.0825 3576 21
137.0585 6788 40
139.0743 3828 22
141.0539 1028 6
141.0694 2824 16
142.0758 2484 14
143.085 7892 46
144.0558 1556 9
144.0883 1116 6
145.0638 15580 92
145.1002 10372 61
146.0698 2716 16
146.1044 1580 9
147.0795 168636 999
148.0827 17712 104
149.0589 3224 19
149.0941 3224 19
151.0739 3368 19
153.0684 1932 11
154.0761 1032 6
155.0693 3088 18
155.0842 6948 41
156.0908 1036 6
157.0637 3068 18
157.0999 6112 36
158.0712 15680 92
158.1046 932 5
159.0793 32768 194
159.1157 2208 13
160.0842 3756 22
161.0949 19808 117
162.0982 3144 18
163.0744 10612 62
164.0774 1424 8
165.0692 1252 7
165.0904 904 5
166.0757 1272 7
167.069 940 5
167.0842 1844 10
169.0641 1768 10
169.0997 3004 17
170.0715 1936 11
171.0794 83140 492
172.0835 11528 68
173.0952 130848 775
174.0985 15248 90
175.074 1380 8
175.1099 3980 23
177.089 1520 9
178.0779 1096 6
179.0837 3916 23
180.0931 1176 6
181.0654 1648 9
181.0999 3348 19
182.0711 2248 13
183.0792 5292 31
183.1161 1168 6
184.0864 2760 16
185.0949 23900 141
186.0993 4428 26
187.0742 2872 17
187.1105 10968 64
188.114 1856 10
189.0908 2204 13
191.0844 1976 11
192.0926 3612 21
193.0995 4688 27
194.073 1180 6
194.106 1416 8
195.0796 8172 48
195.1159 2264 13
196.0868 6848 40
197.095 21640 128
197.1321 2252 13
198.1009 5880 34
199.0737 1000 5
199.1102 16472 97
200.1145 2208 13
201.09 2460 14
201.1265 1436 8
203.1063 1148 6
204.0918 908 5
205.0992 2692 15
206.1075 1684 9
207.0802 1248 7
207.1161 11416 67
208.0871 6564 38
208.119 2852 16
209.0952 20992 124
209.1317 2400 14
210.1026 14544 86
211.1108 35308 209
212.1158 8840 52
213.0892 2796 16
213.1261 11532 68
214.1289 1840 10
215.1062 2252 13
217.1006 1432 8
218.1056 1244 7
219.08 1656 9
219.1168 2368 14
220.0871 2632 15
221.0952 12988 76
221.1306 2640 15
222.1029 13012 77
223.1108 25476 150
224.1171 9832 58
225.1267 63684 377
226.1338 56624 335
227.1045 1820 10
227.1412 29168 172
228.1453 4232 25
229.0989 1372 8
230.1079 1496 8
231.1156 1904 11
232.0863 996 5
232.1226 920 5
233.0949 4004 23
233.132 2056 12
234.103 7280 43
235.111 20468 121
235.1464 1696 10
236.1168 6740 39
237.0898 1572 9
237.1265 30344 179
238.1303 6980 41
239.1059 2896 17
239.1419 19768 117
240.1114 876 5
240.146 4180 24
241.1577 6084 36
242.1632 1300 7
243.1166 1452 8
243.1384 908 5
244.1239 1692 10
245.0951 2860 16
245.1316 2008 11
246.1038 4396 26
246.1359 1028 6
247.1104 7588 44
247.1478 2088 12
248.1182 13104 77
249.0897 1024 6
249.1264 17996 106
249.1627 1660 9
250.1323 7112 42
251.1056 2020 11
251.1423 12284 72
252.1148 988 5
252.1472 3236 19
253.121 2524 14
253.158 4744 28
254.1599 1140 6
255.1398 1476 8
257.095 1456 8
258.1011 1516 8
259.1105 1924 11
259.147 2432 14
260.118 3404 20
261.1266 7256 42
262.0971 940 5
262.135 11680 69
263.1067 2980 17
263.1416 19996 118
264.1131 1764 10
264.1498 14348 84
265.122 1828 10
265.1577 28844 170
266.1258 876 5
266.162 6656 39
267.1382 2968 17
267.1731 2108 12
272.1194 5520 32
273.1242 1692 10
274.1345 1972 11
275.1046 900 5
275.1418 4644 27
276.1124 976 5
276.1492 1764 10
277.1217 2996 17
277.1582 17748 105
278.1284 1116 6
278.1617 3432 20
279.1372 3716 22
279.1726 1524 9
280.1418 2276 13
281.1523 5484 32
282.1581 2056 12
283.1689 3752 22
284.172 916 5
287.1427 6488 38
288.1453 1796 10
289.1558 1288 7
290.1288 2724 16
291.1341 1296 7
292.145 1412 8
293.153 2380 14
294.1593 1672 9
295.1331 888 5
295.1681 5580 33
296.1706 1380 8
305.1537 7612 45
306.1571 1808 10
323.1638 7416 43
324.1675 1828 10
413.2325 1232 7
//
