ACCESSION: MSBNK-Athens_Univ-AU282206
RECORD_TITLE: Budesonide; LC-ESI-QTOF; MS2; CE: Ramp 24.2-36.3 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 Ramp 24.2-36.3 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$CHROMATOGRAPHY: RETENTION_TIME 10.302 min
AC$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 431.2423
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$SPLASH: splash10-00ba-0691100000-f58c58fa9a9a25e9adec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0172 C3H3O+ 1 55.0178 -12.5
55.0535 C4H7+ 1 55.0542 -13.23
57.0687 C4H9+ 1 57.0699 -21.13
67.0532 C5H7+ 1 67.0542 -15.17
69.0327 C4H5O+ 1 69.0335 -12.03
69.0693 C5H9+ 1 69.0699 -8.99
71.0485 C4H7O+ 1 71.0491 -9.51
73.0276 C3H5O2+ 1 73.0284 -11.44
79.0534 C6H7+ 1 79.0542 -10.3
81.0328 C5H5O+ 1 81.0335 -8.61
81.0693 C6H9+ 1 81.0699 -7.62
83.0487 C5H7O+ 1 83.0491 -4.99
85.0643 C5H9O+ 1 85.0648 -5.65
87.044 C4H7O2+ 1 87.0441 -0.36
91.0549 C7H7+ 1 91.0542 7.81
93.0699 C7H9+ 1 93.0699 0.69
95.0492 C6H7O+ 1 95.0491 0.82
95.0857 C7H11+ 1 95.0855 2.2
97.0284 C5H5O2+ 1 97.0284 0.11
97.0651 C6H9O+ 1 97.0648 3.05
99.0448 C5H7O2+ 1 99.0441 7.11
101.0236 C4H5O3+ 1 101.0233 2.35
101.0603 C5H9O2+ 1 101.0597 5.92
105.0712 C8H9+ 1 105.0699 12.59
107.0503 C7H7O+ 1 107.0491 11.27
107.0863 C8H11+ 1 107.0855 6.81
109.066 C7H9O+ 1 109.0648 10.73
109.1022 C8H13+ 1 109.1012 9.39
111.0445 C6H7O2+ 1 111.0441 4.02
111.083 C7H11O+ 1 111.0804 23.04
115.0382 C5H7O3+ 1 115.039 -6.41
115.0538 C9H7+ 1 115.0542 -3.32
117.0697 C9H9+ 1 117.0699 -1.09
119.0851 C9H11+ 1 119.0855 -3.65
120.0887 C8[13]CH11+ 1 120.0894 -5.69
121.0645 C8H9O+ 1 121.0648 -2.77
122.0679 C7[13]CH9O+ 1 122.0687 -6.8
123.0437 C7H7O2+ 1 123.0441 -3.14
123.0804 C8H11O+ 1 123.0804 -0.54
125.0587 C7H9O2+ 1 125.0597 -8.14
127.075 C7H11O2+ 1 127.0754 -2.75
128.0611 C10H8+ 1 128.0621 -7.55
129.069 C10H9+ 1 129.0699 -6.97
131.0845 C10H11+ 1 131.0855 -8.09
132.0561 C9H8O+ 1 132.057 -6.76
133.0637 C9H9O+ 1 133.0648 -8.35
133.1001 C10H13+ 1 133.1012 -7.87
135.0797 C9H11O+ 1 135.0804 -5.52
136.0838 C8[13]CH11O+ 1 136.0843 -4.02
137.0583 C8H9O2+ 1 137.0597 -10.3
137.0946 C9H13O+ 1 137.0961 -10.57
138.0617 C7[13]CH9O2+ 1 138.0636 -14.12
139.0744 C8H11O2+ 1 139.0754 -7.21
141.0531 C7H9O3+ 1 141.0546 -10.54
141.0674 C11H9+ 1 141.0699 -17.44
143.0845 C11H11+ 1 143.0855 -7.44
144.0546 C10H8O+ 1 144.057 -16.38
145.0637 C10H9O+ 1 145.0648 -7.26
145.1002 C11H13+ 1 145.1012 -7.03
146.0683 C9[13]CH9O+ 1 146.0687 -2.52
147.0793 C10H11O+ 1 147.0804 -7.63
148.0825 C9[13]CH11O+ 1 148.0843 -12.4
149.0581 C9H9O2+ 1 149.0597 -11
149.094 C10H13O+ 1 149.0961 -14.27
151.0742 C9H11O2+ 1 151.0754 -7.64
153.0898 C9H13O2+ 1 153.091 -8.02
155.069 C8H11O3+ 1 155.0703 -8.24
155.0847 C12H11+ 1 155.0855 -5.36
156.0715 C7[13]CH11O3+ 1 156.0742 -17.27
157.0633 C11H9O+ 1 157.0648 -9.24
157.0998 C12H13+ 1 157.1012 -8.97
158.071 C11H10O+ 1 158.0726 -10.09
159.0788 C11H11O+ 1 159.0804 -10.21
159.1152 C12H15+ 1 159.1168 -10.19
160.0835 C10[13]CH11O+ 1 160.0843 -5.05
161.0945 C11H13O+ 1 161.0961 -9.59
162.0984 C10[13]CH13O+ 1 162.1 -9.92
163.074 C10H11O2+ 1 163.0754 -8.19
163.1115 C11H15O+ 1 163.1117 -1.27
164.0768 C9[13]CH11O2+ 1 164.0793 -14.89
165.0885 C10H13O2+ 1 165.091 -15.46
167.0694 C9H11O3+ 1 167.0703 -5.37
167.083 C13H11+ 1 167.0855 -14.85
169.0833 C9H13O3+ 1 169.0859 -15.36
169.1002 C13H13+ 1 169.1012 -5.58
171.0791 C12H11O+ 1 171.0804 -7.98
172.0833 C11[13]CH11O+ 1 172.0843 -6.13
173.095 C12H13O+ 1 173.0961 -6.52
174.0986 C11[13]CH13O+ 1 174.1 -7.94
175.0738 C11H11O2+ 1 175.0754 -8.7
175.1093 C12H15O+ 1 175.1117 -13.9
177.0905 C11H13O2+ 1 177.091 -2.74
179.084 C14H11+ 1 179.0855 -8.69
179.1042 C11H15O2+ 1 179.1067 -13.56
181.0849 C10H13O3+ 1 181.0859 -5.64
181.0995 C14H13+ 1 181.1012 -9.4
183.0786 C13H11O+ 1 183.0804 -10.05
183.1136 C14H15+ 1 183.1168 -17.52
184.0867 C13H12O+ 1 184.0883 -8.29
185.0947 C13H13O+ 1 185.0961 -7.47
186.099 C12[13]CH13O+ 1 186.1 -5.11
187.0741 C12H11O2+ 1 187.0754 -6.5
187.1108 C13H15O+ 1 187.1117 -4.93
188.1138 C12[13]CH15O+ 1 188.1156 -9.84
189.0903 C12H13O2+ 1 189.091 -3.5
191.0852 C15H11+ 1 191.0855 -1.74
191.1085 C12H15O2+ 1 191.1067 9.52
192.0928 C15H12+ 1 192.0934 -2.85
193.0985 C15H13+ 1 193.1012 -13.65
195.0794 C14H11O+ 1 195.0804 -5.33
195.1165 C15H15+ 1 195.1168 -1.66
196.0871 C14H12O+ 1 196.0883 -6
197.095 C14H13O+ 1 197.0961 -5.47
197.1298 C15H17+ 1 197.1325 -13.49
198.1004 C13[13]CH13O+ 1 198.1 2.08
199.0747 C13H11O2+ 1 199.0754 -3.36
199.111 C14H15O+ 1 199.1117 -3.94
200.1133 C13[13]CH15O+ 1 200.1156 -11.89
201.0898 C13H13O2+ 1 201.091 -6.08
201.1254 C14H17O+ 1 201.1274 -9.95
202.0955 C13H14O2+ 1 202.0988 -16.38
203.1058 C13H15O2+ 1 203.1067 -4.37
205.0984 C16H13+ 1 205.1012 -13.75
205.1204 C13H17O2+ 1 205.1223 -9.26
207.1145 C16H15+ 1 207.1168 -11.05
208.088 C15H12O+ 1 208.0883 -1.29
208.1215 C16H16+ 1 208.1247 -14.91
209.0948 C15H13O+ 1 209.0961 -6.18
209.1323 C16H17+ 1 209.1325 -0.98
210.1015 C15H14O+ 1 210.1039 -11.37
211.1109 C15H15O+ 1 211.1117 -4.1
212.115 C14[13]CH15O+ 1 212.1156 -2.97
213.0887 C14H13O2+ 1 213.091 -10.72
213.1262 C15H17O+ 1 213.1274 -5.66
214.131 C14[13]CH17O+ 1 214.1313 -1.4
215.1055 C14H15O2+ 1 215.1067 -5.52
215.1443 C15H19O+ 2 215.143 5.67
219.1152 C17H15+ 1 219.1168 -7.46
220.0878 C16H12O+ 1 220.0883 -2.12
221.0952 C16H13O+ 1 221.0961 -4.21
221.1318 C17H17+ 1 221.1325 -2.99
222.1013 C16H14O+ 1 222.1039 -11.84
223.111 C16H15O+ 1 223.1117 -3.47
224.117 C16H16O+ 1 224.1196 -11.31
225.1268 C16H17O+ 1 225.1274 -2.71
226.1338 C16H18O+ 1 226.1352 -6.24
227.1064 C15H15O2+ 1 227.1067 -1.34
227.1415 C16H19O+ 1 227.143 -6.7
228.1461 C15[13]CH19O+ 1 228.1469 -3.77
229.0851 C14H13O3+ 1 229.0859 -3.41
229.1577 C16H21O+ 1 229.1587 -4.44
233.0961 C17H13O+ 1 233.0961 0.07
233.1317 C18H17+ 1 233.1325 -3.37
234.1021 C17H14O+ 1 234.1039 -7.71
234.1385 C18H18+ 1 234.1403 -7.87
235.1114 C17H15O+ 1 235.1117 -1.46
235.1477 C18H19+ 1 235.1481 -1.61
236.1165 C16[13]CH15O+ 1 236.1156 3.71
237.1263 C17H17O+ 1 237.1274 -4.73
238.1309 C16[13]CH17O+ 1 238.1313 -1.66
239.1059 C16H15O2+ 1 239.1067 -3.09
239.1426 C17H19O+ 1 239.143 -1.68
240.1098 C15[13]CH15O2+ 1 240.1106 -3.22
240.1467 C16[13]CH19O+ 1 240.1469 -1.07
241.1217 C16H17O2+ 1 241.1223 -2.39
241.1578 C17H21O+ 1 241.1587 -3.71
242.1602 C16[13]CH21O+ 1 242.1626 -9.93
243.1387 C16H19O2+ 1 243.138 2.99
245.0958 C18H13O+ 1 245.0961 -1.26
245.131 C19H17+ 1 245.1325 -5.93
246.1023 C18H14O+ 1 246.1039 -6.42
247.1107 C18H15O+ 1 247.1117 -4.26
247.1481 C19H19+ 2 247.1481 -0.08
248.1193 C18H16O+ 2 248.1196 -1.11
249.1268 C18H17O+ 1 249.1274 -2.51
250.0969 C17H14O2+ 1 250.0988 -7.55
250.1315 C17[13]CH17O+ 1 250.1313 0.98
251.1059 C17H15O2+ 1 251.1067 -2.84
251.1423 C18H19O+ 1 251.143 -3.02
252.1471 C17[13]CH19O+ 1 252.1469 0.44
253.1221 C17H17O2+ 1 253.1223 -0.99
253.1582 C18H21O+ 1 253.1587 -2.12
254.125 C16[13]CH17O2+ 1 254.1262 -4.94
254.1604 C17[13]CH21O+ 1 254.1626 -8.5
255.1387 C17H19O2+ 1 255.138 3.1
256.1412 C16[13]CH19O2+ 1 256.1419 -2.45
257.1336 C20H17+ 2 257.1325 4.38
259.1112 C19H15O+ 2 259.1117 -2
259.1482 C20H19+ 2 259.1481 0.42
260.1173 C19H16O+ 1 260.1196 -8.81
261.1264 C19H17O+ 1 261.1274 -3.82
262.1344 C19H18O+ 1 262.1352 -3.26
263.1066 C18H15O2+ 1 263.1067 -0.19
263.1425 C19H19O+ 2 263.143 -2
264.1123 C18H16O2+ 1 264.1145 -8.19
264.1479 C19H20O+ 1 264.1509 -11.09
265.1579 C19H21O+ 1 265.1587 -2.85
266.1618 C18[13]CH21O+ 1 266.1626 -3.01
267.1373 C18H19O2+ 1 267.138 -2.63
267.173 C19H23O+ 1 267.1743 -5.02
268.1397 C17[13]CH19O2+ 1 268.1419 -8.12
268.1779 C18[13]CH23O+ 1 268.1782 -1.12
269.1514 C18H21O2+ 1 269.1536 -8.21
272.119 C20H16O+ 2 272.1196 -2.09
273.1242 C19[13]CH16O+ 1 273.1235 2.73
274.134 C20H18O+ 1 274.1352 -4.56
275.1429 C20H19O+ 2 275.143 -0.66
276.1106 C19H16O2+ 1 276.1145 -13.98
276.1462 C19[13]CH19O+ 1 276.1469 -2.72
277.1217 C19H17O2+ 1 277.1223 -2.14
277.1582 C20H21O+ 2 277.1587 -1.85
278.1256 C19H18O2+ 1 278.1301 -16.32
278.1618 C19[13]CH21O+ 1 278.1626 -2.8
279.1378 C19H19O2+ 1 279.138 -0.53
279.1732 C20H23O+ 1 279.1743 -3.99
280.1436 C19H20O2+ 1 280.1458 -7.69
280.1799 C20H24O+ 1 280.1822 -8.12
281.1166 C18H17O3+ 1 281.1172 -2.09
281.1527 C19H21O2+ 1 281.1536 -3.22
281.1916 C20H25O+ 2 281.19 5.8
282.157 C18[13]CH21O2+ 1 282.1575 -1.82
283.1683 C19H23O2+ 1 283.1693 -3.44
284.1725 C18[13]CH23O2+ 1 284.1732 -2.25
287.1427 C21H19O+ 2 287.143 -1.18
288.1467 C20[13]CH19O+ 1 288.1469 -0.93
289.1582 C21H21O+ 2 289.1587 -1.7
290.1303 C20H18O2+ 1 290.1301 0.57
290.1608 C20[13]CH21O+ 1 290.1626 -6.27
291.1347 C20H19O2+ 1 291.138 -11.07
292.1481 C20H20O2+ 1 292.1458 7.8
293.1536 C20H21O2+ 1 293.1536 -0.08
293.189 C21H25O+ 2 293.19 -3.5
294.1593 C19[13]CH21O2+ 1 294.1575 6.14
295.169 C20H23O2+ 1 295.1693 -0.87
296.1715 C19[13]CH23O2+ 1 296.1732 -5.67
297.1481 C19H21O3+ 1 297.1485 -1.42
297.1798 C18[13]C2H23O2+ 1 297.1765 11.16
299.1618 C19H23O3+ 1 299.1642 -8.01
303.1385 C21H19O2+ 1 303.138 1.76
305.1534 C21H21O2+ 1 305.1536 -0.71
306.1557 C20[13]CH21O2+ 1 306.1575 -5.79
307.1673 C21H23O2+ 1 307.1693 -6.39
308.1715 C20[13]CH23O2+ 1 308.1732 -5.27
311.1654 C20H23O3+ 1 311.1642 4.1
313.1791 C20H25O3+ 1 313.1798 -2.22
314.1831 C19[13]CH25O3+ 1 314.1837 -2.14
321.1481 C21H21O3+ 1 321.1485 -1.46
323.1635 C21H23O3+ 1 323.1642 -2.15
324.1673 C20[13]CH23O3+ 1 324.1681 -2.34
325.1784 C21H25O3+ 1 325.1798 -4.47
326.1813 C20[13]CH25O3+ 1 326.1837 -7.43
341.1743 C21H25O4+ 1 341.1747 -1.15
342.177 C20[13]CH25O4+ 1 342.1786 -4.89
343.1896 C21H27O4+ 1 343.1904 -2.4
377.2104 C25H29O3+ 1 377.2111 -1.99
395.2205 C25H31O4+ 1 395.2217 -2.98
413.2321 C25H33O5+ 1 413.2323 -0.46
414.2354 C24[13]CH33O5+ 1 414.2362 -1.84
415.2377 C23[13]C2H33O5+ 1 415.2395 -4.4
PK$NUM_PEAK: 259
PK$PEAK: m/z int. rel.int.
55.0172 1864 15
55.0535 2016 16
57.0687 868 7
67.0532 2080 16
69.0327 3056 24
69.0693 1872 15
71.0485 9680 78
73.0276 660 5
79.0534 2876 23
81.0328 1180 9
81.0693 7212 58
83.0487 1820 14
85.0643 1620 13
87.044 2636 21
91.0549 2588 20
93.0699 5696 46
95.0492 2800 22
95.0857 4652 37
97.0284 1908 15
97.0651 2184 17
99.0448 1956 15
101.0236 4736 38
101.0603 684 5
105.0712 4060 32
107.0503 1324 10
107.0863 5516 44
109.066 3684 29
109.1022 1196 9
111.0445 1724 13
111.083 996 8
115.0382 672 5
115.0538 1004 8
117.0697 2008 16
119.0851 6652 53
120.0887 708 5
121.0645 28932 233
122.0679 2752 22
123.0437 620 5
123.0804 3172 25
125.0587 1572 12
127.075 628 5
128.0611 1384 11
129.069 1636 13
131.0845 4780 38
132.0561 1464 11
133.0637 3892 31
133.1001 2060 16
135.0797 16748 135
136.0838 2216 17
137.0583 6456 52
137.0946 876 7
138.0617 956 7
139.0744 4016 32
141.0531 840 6
141.0674 840 6
143.0845 2512 20
144.0546 728 5
145.0637 6820 55
145.1002 3924 31
146.0683 832 6
147.0793 123624 999
148.0825 14148 114
149.0581 2124 17
149.094 1932 15
151.0742 3044 24
153.0898 964 7
155.069 6144 49
155.0847 1484 11
156.0715 684 5
157.0633 848 6
157.0998 2996 24
158.071 4344 35
159.0788 15324 123
159.1152 1140 9
160.0835 2348 18
161.0945 14464 116
162.0984 1596 12
163.074 10716 86
163.1115 672 5
164.0768 920 7
165.0885 2292 18
167.0694 960 7
167.083 652 5
169.0833 740 5
169.1002 1728 13
171.0791 53572 432
172.0833 6496 52
173.095 90584 732
174.0986 12084 97
175.0738 1384 11
175.1093 3124 25
177.0905 2960 23
179.084 1188 9
179.1042 808 6
181.0849 2536 20
181.0995 952 7
183.0786 2720 21
183.1136 780 6
184.0867 1164 9
185.0947 15744 127
186.099 2932 23
187.0741 2688 21
187.1108 11176 90
188.1138 1324 10
189.0903 2060 16
191.0852 680 5
191.1085 840 6
192.0928 788 6
193.0985 1004 8
195.0794 2864 23
195.1165 860 6
196.0871 2976 24
197.095 14996 121
197.1298 980 7
198.1004 2540 20
199.0747 776 6
199.111 11484 92
200.1133 1652 13
201.0898 2520 20
201.1254 1380 11
202.0955 944 7
203.1058 1500 12
205.0984 1068 8
205.1204 740 5
207.1145 4076 32
208.088 2220 17
208.1215 1228 9
209.0948 9964 80
209.1323 1004 8
210.1015 4788 38
211.1109 20752 167
212.115 3432 27
213.0887 2764 22
213.1262 9276 74
214.131 1772 14
215.1055 2320 18
215.1443 860 6
219.1152 1456 11
220.0878 900 7
221.0952 7400 59
221.1318 1472 11
222.1013 4808 38
223.111 17192 138
224.117 7236 58
225.1268 75208 607
226.1338 48836 394
227.1064 2380 19
227.1415 36584 295
228.1461 6280 50
229.0851 936 7
229.1577 916 7
233.0961 1164 9
233.1317 1072 8
234.1021 2224 17
234.1385 708 5
235.1114 13736 111
235.1477 920 7
236.1165 3260 26
237.1263 29036 234
238.1309 5436 43
239.1059 2060 16
239.1426 22880 184
240.1098 640 5
240.1467 4196 33
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//