ACCESSION: MSBNK-Athens_Univ-AU282205
RECORD_TITLE: Budesonide; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 10.331 min
AC$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 431.2424
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$SPLASH: splash10-00dj-0950000000-1e5766c6e6ee92fd3491
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0539 C9H7+ 1 115.0542 -2.52
116.0592 C9H8+ 1 116.0621 -24.78
117.069 C9H9+ 1 117.0699 -7.36
118.0729 C8[13]CH9+ 1 118.0738 -7.36
119.0849 C9H11+ 1 119.0855 -5.6
120.0881 C8[13]CH11+ 1 120.0894 -11.04
121.064 C8H9O+ 1 121.0648 -6.63
122.0676 C7[13]CH9O+ 1 122.0687 -9.38
123.0796 C8H11O+ 1 123.0804 -6.57
125.0586 C7H9O2+ 1 125.0597 -9.16
127.0529 C10H7+ 1 127.0542 -10.08
128.0609 C10H8+ 1 128.0621 -8.85
129.0684 C10H9+ 1 129.0699 -11.28
130.0758 C10H10+ 1 130.0777 -14.88
131.048 C9H7O+ 1 131.0491 -8.66
131.0846 C10H11+ 1 131.0855 -6.76
132.0559 C9H8O+ 1 132.057 -8.25
132.0883 C9[13]CH11+ 1 132.0894 -8.73
133.0635 C9H9O+ 1 133.0648 -9.97
133.1001 C10H13+ 1 133.1012 -7.98
134.069 C8[13]CH9O+ 1 134.0687 2.14
135.0794 C9H11O+ 1 135.0804 -7.65
136.0834 C8[13]CH11O+ 1 136.0843 -6.89
137.0583 C8H9O2+ 1 137.0597 -10.28
139.0743 C8H11O2+ 1 139.0754 -7.8
141.0689 C11H9+ 1 141.0699 -7.2
142.0758 C11H10+ 1 142.0777 -13.39
143.084 C11H11+ 1 143.0855 -10.96
144.0558 C10H8O+ 1 144.057 -8.19
144.0889 C10[13]CH11+ 1 144.0894 -3.38
145.0633 C10H9O+ 1 145.0648 -9.94
145.0998 C11H13+ 1 145.1012 -9.47
146.0703 C10H10O+ 1 146.0726 -16.14
146.1035 C10[13]CH13+ 1 146.1051 -10.89
147.0794 C10H11O+ 1 147.0804 -7.25
148.0828 C9[13]CH11O+ 1 148.0843 -10.73
149.0584 C9H9O2+ 1 149.0597 -8.91
149.0934 C10H13O+ 1 149.0961 -17.73
151.0739 C9H11O2+ 1 151.0754 -9.73
152.0613 C12H8+ 1 152.0621 -4.65
153.0689 C12H9+ 1 153.0699 -6.31
154.0758 C12H10+ 1 154.0777 -12.31
155.0584 C4H11O6+ 1 155.055 21.72
155.084 C12H11+ 1 155.0855 -9.73
156.0911 C11[13]CH11+ 1 156.0894 10.93
157.0634 C11H9O+ 1 157.0648 -8.89
157.0996 C12H13+ 1 157.1012 -10.34
158.0712 C11H10O+ 1 158.0726 -8.73
159.0788 C11H11O+ 1 159.0804 -10.56
160.0835 C10[13]CH11O+ 1 160.0843 -5.29
161.0593 C10H9O2+ 1 161.0597 -2.73
161.0951 C11H13O+ 1 161.0961 -6.37
162.0975 C10[13]CH13O+ 1 162.1 -15.21
163.074 C10H11O2+ 1 163.0754 -8.38
165.0683 C13H9+ 1 165.0699 -9.5
166.0755 C13H10+ 1 166.0777 -13.04
167.0838 C13H11+ 1 167.0855 -10.52
168.0897 C13H12+ 1 168.0934 -21.66
169.0628 C12H9O+ 1 169.0648 -11.75
169.0998 C13H13+ 1 169.1012 -8.04
170.0704 C12H10O+ 1 170.0726 -13.07
170.1033 C12[13]CH13+ 1 170.1051 -10.24
171.0793 C12H11O+ 1 171.0804 -6.6
172.0838 C11[13]CH11O+ 1 172.0843 -3.24
173.095 C12H13O+ 1 173.0961 -6.54
174.0979 C11[13]CH13O+ 1 174.1 -12.27
175.1103 C12H15O+ 1 175.1117 -8.45
177.0895 C11H13O2+ 1 177.091 -8.36
178.0761 C14H10+ 1 178.0777 -8.89
179.0842 C14H11+ 1 179.0855 -7.47
180.0906 C14H12+ 1 180.0934 -15.23
181.0634 C13H9O+ 1 181.0648 -7.66
181.099 C14H13+ 1 181.1012 -12.23
182.0708 C13H10O+ 1 182.0726 -10
182.1063 C14H14+ 1 182.109 -14.78
183.0791 C13H11O+ 1 183.0804 -7.51
183.1146 C14H15+ 1 183.1168 -12.23
184.0867 C13H12O+ 1 184.0883 -8.38
185.0946 C13H13O+ 1 185.0961 -7.98
186.0999 C12[13]CH13O+ 1 186.1 -0.75
187.0743 C12H11O2+ 1 187.0754 -5.43
187.1103 C13H15O+ 1 187.1117 -7.77
188.1142 C12[13]CH15O+ 1 188.1156 -7.45
189.0689 C15H9+ 1 189.0699 -5.24
189.0896 C12H13O2+ 1 189.091 -7.54
190.0766 C15H10+ 1 190.0777 -5.69
191.084 C15H11+ 1 191.0855 -8.08
192.0922 C15H12+ 1 192.0934 -6.22
193.0994 C15H13+ 1 193.1012 -9.05
194.0717 C14H10O+ 1 194.0726 -4.91
194.1055 C15H14+ 1 194.109 -17.9
195.0791 C14H11O+ 1 195.0804 -6.66
195.116 C15H15+ 1 195.1168 -4.32
196.0867 C14H12O+ 1 196.0883 -8.09
197.0946 C14H13O+ 1 197.0961 -7.59
197.1321 C15H17+ 1 197.1325 -1.97
198.1017 C14H14O+ 1 198.1039 -11.37
199.0738 C13H11O2+ 1 199.0754 -7.99
199.1101 C14H15O+ 1 199.1117 -8.11
200.1146 C13[13]CH15O+ 1 200.1156 -5.41
201.0903 C13H13O2+ 1 201.091 -3.29
202.0771 C16H10+ 1 202.0777 -2.77
202.0972 C13H14O2+ 1 202.0988 -8.26
203.0846 C16H11+ 1 203.0855 -4.59
204.0924 C16H12+ 1 204.0934 -4.89
205.0999 C16H13+ 1 205.1012 -6.03
206.07 C15H10O+ 1 206.0726 -12.73
206.1061 C16H14+ 1 206.109 -14.28
207.0797 C15H11O+ 1 207.0804 -3.42
207.1154 C16H15+ 1 207.1168 -6.71
208.0866 C15H12O+ 1 208.0883 -8.15
208.1209 C15[13]CH15+ 1 208.1207 0.82
209.0945 C15H13O+ 1 209.0961 -7.58
209.131 C16H17+ 1 209.1325 -7.05
210.1021 C15H14O+ 1 210.1039 -8.62
211.1105 C15H15O+ 1 211.1117 -5.79
212.1149 C14[13]CH15O+ 1 212.1156 -3.68
213.0896 C14H13O2+ 1 213.091 -6.45
213.126 C15H17O+ 1 213.1274 -6.52
214.1289 C14[13]CH17O+ 1 214.1313 -11
215.0838 C17H11+ 1 215.0855 -7.99
215.1057 C14H15O2+ 1 215.1067 -4.44
216.0917 C17H12+ 1 216.0934 -7.84
217.1009 C17H13+ 1 217.1012 -1.16
218.0708 C16H10O+ 1 218.0726 -8.29
218.1065 C17H14+ 1 218.109 -11.37
219.0793 C16H11O+ 1 219.0804 -5.22
219.1158 C17H15+ 1 219.1168 -4.81
220.0863 C16H12O+ 1 220.0883 -8.85
220.1205 C17H16+ 1 220.1247 -18.64
221.0951 C16H13O+ 1 221.0961 -4.55
221.1311 C17H17+ 1 221.1325 -6.05
222.1026 C16H14O+ 1 222.1039 -5.72
223.1102 C16H15O+ 1 223.1117 -6.72
224.1166 C16H16O+ 1 224.1196 -13.38
225.0902 C15H13O2+ 1 225.091 -3.76
225.126 C16H17O+ 1 225.1274 -6.33
226.1333 C16H18O+ 1 226.1352 -8.31
227.1041 C15H15O2+ 1 227.1067 -11.14
227.1406 C16H19O+ 1 227.143 -10.95
228.0924 C18H12+ 1 228.0934 -4.18
228.1443 C15[13]CH19O+ 1 228.1469 -11.67
229.0995 C18H13+ 1 229.1012 -7.28
230.1062 C18H14+ 1 230.109 -12.1
231.0796 C17H11O+ 1 231.0804 -3.63
231.1156 C18H15+ 1 231.1168 -5.27
232.0863 C17H12O+ 1 232.0883 -8.27
232.1243 C18H16+ 1 232.1247 -1.61
233.0946 C17H13O+ 1 233.0961 -6.4
233.1297 C18H17+ 1 233.1325 -11.75
234.1025 C17H14O+ 1 234.1039 -6.12
234.1378 C18H18+ 1 234.1403 -10.58
235.1106 C17H15O+ 1 235.1117 -5.06
235.1464 C18H19+ 1 235.1481 -7.33
236.1169 C17H16O+ 1 236.1196 -11.14
237.0895 C16H13O2+ 1 237.091 -6.22
237.1258 C17H17O+ 1 237.1274 -6.56
238.096 C16H14O2+ 1 238.0988 -11.99
238.1317 C16[13]CH17O+ 1 238.1313 1.56
239.1043 C16H15O2+ 1 239.1067 -9.9
239.1419 C17H19O+ 1 239.143 -4.77
240.1134 C16H16O2+ 1 240.1145 -4.44
240.1477 C16[13]CH19O+ 1 240.1469 3.18
241.157 C17H21O+ 1 241.1587 -7.06
243.1152 C19H15+ 1 243.1168 -6.57
244.1233 C19H16+ 1 244.1247 -5.45
245.0958 C18H13O+ 1 245.0961 -1.07
245.1298 C19H17+ 1 245.1325 -10.79
246.1029 C18H14O+ 1 246.1039 -4.32
246.135 C19H18+ 1 246.1403 -21.58
247.1106 C18H15O+ 1 247.1117 -4.67
247.1475 C19H19+ 1 247.1481 -2.67
248.1177 C18H16O+ 1 248.1196 -7.55
248.1522 C19H20+ 1 248.156 -15.13
249.0877 C17H13O2+ 1 249.091 -13.37
249.1257 C18H17O+ 1 249.1274 -6.94
250.0968 C17H14O2+ 1 250.0988 -8.22
250.1327 C18H18O+ 1 250.1352 -10.24
251.105 C17H15O2+ 1 251.1067 -6.64
251.142 C18H19O+ 1 251.143 -4.31
252.1468 C18H20O+ 1 252.1509 -16.24
253.1212 C17H17O2+ 1 253.1223 -4.29
253.1571 C18H21O+ 1 253.1587 -6.39
257.0958 C19H13O+ 2 257.0961 -1.27
258.1028 C19H14O+ 1 258.1039 -4.19
259.1099 C19H15O+ 1 259.1117 -7.05
259.1487 C20H19+ 2 259.1481 2.27
260.1182 C19H16O+ 1 260.1196 -5.12
261.1263 C19H17O+ 1 261.1274 -4.14
262.0982 C18H14O2+ 1 262.0988 -2.4
262.1336 C19H18O+ 1 262.1352 -6.07
263.106 C18H15O2+ 1 263.1067 -2.6
263.1413 C19H19O+ 1 263.143 -6.74
264.1158 C18H16O2+ 1 264.1145 4.97
264.1488 C19H20O+ 1 264.1509 -7.96
265.1192 C18H17O2+ 1 265.1223 -11.63
265.1576 C19H21O+ 1 265.1587 -4.22
266.1622 C18[13]CH21O+ 1 266.1626 -1.46
267.1389 C18H19O2+ 1 267.138 3.67
271.1112 C20H15O+ 2 271.1117 -2.11
272.1183 C20H16O+ 1 272.1196 -4.72
273.1253 C20H17O+ 1 273.1274 -7.58
274.1342 C20H18O+ 1 274.1352 -3.73
275.105 C19H15O2+ 1 275.1067 -6.2
275.1408 C20H19O+ 1 275.143 -7.98
276.1473 C20H20O+ 1 276.1509 -13
277.1219 C19H17O2+ 1 277.1223 -1.4
277.1577 C20H21O+ 2 277.1587 -3.68
278.1266 C19H18O2+ 1 278.1301 -12.67
278.1627 C19[13]CH21O+ 1 278.1626 0.22
279.1361 C19H19O2+ 1 279.138 -6.51
280.1441 C19H20O2+ 1 280.1458 -5.85
281.1537 C19H21O2+ 1 281.1536 0.38
282.1557 C19H22O2+ 1 282.1614 -20.36
287.1421 C21H19O+ 2 287.143 -3.36
289.1251 C20H17O2+ 1 289.1223 9.6
290.1293 C20H18O2+ 1 290.1301 -2.71
295.1693 C20H23O2+ 1 295.1693 0.04
305.1538 C21H21O2+ 1 305.1536 0.64
323.1646 C21H23O3+ 1 323.1642 1.18
PK$NUM_PEAK: 220
PK$PEAK: m/z int. rel.int.
115.0539 6580 48
116.0592 1552 11
117.069 5148 37
118.0729 760 5
119.0849 26344 193
120.0881 2200 16
121.064 38328 280
122.0676 3316 24
123.0796 1524 11
125.0586 812 5
127.0529 896 6
128.0609 11392 83
129.0684 9540 69
130.0758 3776 27
131.048 4316 31
131.0846 9428 69
132.0559 12180 89
132.0883 812 5
133.0635 5092 37
133.1001 3428 25
134.069 808 5
135.0794 27564 202
136.0834 2308 16
137.0583 4468 32
139.0743 2520 18
141.0689 5932 43
142.0758 3688 27
143.084 9704 71
144.0558 3348 24
144.0889 1548 11
145.0633 20452 149
145.0998 13400 98
146.0703 5740 42
146.1035 1700 12
147.0794 136312 999
148.0828 14184 103
149.0584 1800 13
149.0934 1548 11
151.0739 1064 7
152.0613 1944 14
153.0689 3652 26
154.0758 1976 14
155.0584 2228 16
155.084 10504 76
156.0911 1376 10
157.0634 3244 23
157.0996 4800 35
158.0712 28692 210
159.0788 30216 221
160.0835 4132 30
161.0593 1400 10
161.0951 14284 104
162.0975 2076 15
163.074 4116 30
165.0683 4096 30
166.0755 2656 19
167.0838 4688 34
168.0897 1848 13
169.0628 4356 31
169.0998 3952 28
170.0704 4600 33
170.1033 836 6
171.0793 72056 528
172.0838 10844 79
173.095 78104 572
174.0979 10036 73
175.1103 2280 16
177.0895 1004 7
178.0761 4032 29
179.0842 8212 60
180.0906 2704 19
181.0634 4068 29
181.099 4236 31
182.0708 4840 35
182.1063 1148 8
183.0791 6492 47
183.1146 2472 18
184.0867 5608 41
185.0946 16684 122
186.0999 3760 27
187.0743 1824 13
187.1103 5340 39
188.1142 948 6
189.0689 1020 7
189.0896 992 7
190.0766 2012 14
191.084 5248 38
192.0922 10288 75
193.0994 9188 67
194.0717 2304 16
194.1055 2748 20
195.0791 14260 104
195.116 2572 18
196.0867 13312 97
197.0946 21192 155
197.1321 2188 16
198.1017 7892 57
199.0738 796 5
199.1101 9672 70
200.1146 1588 11
201.0903 1528 11
202.0771 1164 8
202.0972 924 6
203.0846 2208 16
204.0924 2400 17
205.0999 4728 34
206.07 1044 7
206.1061 2604 19
207.0797 3240 23
207.1154 12644 92
208.0866 12784 93
208.1209 3476 25
209.0945 18852 138
209.131 2952 21
210.1021 22808 167
211.1105 44440 325
212.1149 8828 64
213.0896 1044 7
213.126 6532 47
214.1289 1200 8
215.0838 1912 14
215.1057 804 5
216.0917 1888 13
217.1009 2988 21
218.0708 876 6
218.1065 2320 17
219.0793 2708 19
219.1158 3304 24
220.0863 3992 29
220.1205 1656 12
221.0951 16444 120
221.1311 2964 21
222.1026 17788 130
223.1102 18388 134
224.1166 9816 71
225.0902 1576 11
225.126 23644 173
226.1333 25300 185
227.1041 1184 8
227.1406 9704 71
228.0924 836 6
228.1443 1236 9
229.0995 2176 15
230.1062 2712 19
231.0796 2024 14
231.1156 2812 20
232.0863 2424 17
232.1243 1168 8
233.0946 7440 54
233.1297 1936 14
234.1025 9752 71
234.1378 820 6
235.1106 17124 125
235.1464 1236 9
236.1169 6504 47
237.0895 1124 8
237.1258 16016 117
238.096 1172 8
238.1317 4684 34
239.1043 1928 14
239.1419 6396 46
240.1134 696 5
240.1477 2024 14
241.157 1796 13
243.1152 1536 11
244.1233 2016 14
245.0958 3348 24
245.1298 1888 13
246.1029 4060 29
246.135 788 5
247.1106 11624 85
247.1475 1344 9
248.1177 11900 87
248.1522 688 5
249.0877 1304 9
249.1257 12192 89
250.0968 768 5
250.1327 5560 40
251.105 968 7
251.142 4388 32
252.1468 1532 11
253.1212 980 7
253.1571 1452 10
257.0958 2088 15
258.1028 1488 10
259.1099 3020 22
259.1487 908 6
260.1182 2980 21
261.1263 5628 41
262.0982 1004 7
262.1336 7836 57
263.106 1576 11
263.1413 7644 56
264.1158 1320 9
264.1488 6092 44
265.1192 1544 11
265.1576 7320 53
266.1622 1656 12
267.1389 1408 10
271.1112 1392 10
272.1183 3804 27
273.1253 1624 11
274.1342 1228 8
275.105 1528 11
275.1408 2228 16
276.1473 892 6
277.1219 2016 14
277.1577 3504 25
278.1266 852 6
278.1627 1076 7
279.1361 1416 10
280.1441 984 7
281.1537 1324 9
282.1557 712 5
287.1421 1748 12
289.1251 792 5
290.1293 1676 12
295.1693 1120 8
305.1538 1556 11
323.1646 856 6
//
