ACCESSION: MSBNK-Athens_Univ-AU282202
RECORD_TITLE: Budesonide; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.296 min
AC$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 431.2421
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$SPLASH: splash10-03k9-0495400000-f742b76544e6122cfbb9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0854 C9H11+ 1 119.0855 -0.95
121.0639 C8H9O+ 1 121.0648 -7.15
123.0793 C8H11O+ 1 123.0804 -8.93
131.0848 C10H11+ 1 131.0855 -5.57
133.0641 C9H9O+ 1 133.0648 -4.95
135.0794 C9H11O+ 1 135.0804 -7.77
137.0589 C8H9O2+ 1 137.0597 -6.08
139.0745 C8H11O2+ 1 139.0754 -6.04
143.0847 C11H11+ 1 143.0855 -5.44
145.0637 C10H9O+ 1 145.0648 -7.29
145.0999 C11H13+ 1 145.1012 -8.54
147.0794 C10H11O+ 1 147.0804 -7.34
148.0826 C9[13]CH11O+ 1 148.0843 -11.64
149.0581 C9H9O2+ 1 149.0597 -10.75
149.094 C10H13O+ 1 149.0961 -14.07
151.0749 C9H11O2+ 1 151.0754 -2.89
155.0689 C8H11O3+ 1 155.0703 -8.62
157.0992 C12H13+ 1 157.1012 -12.6
159.0797 C11H11O+ 1 159.0804 -4.88
161.0952 C11H13O+ 1 161.0961 -5.83
162.0981 C10[13]CH13O+ 1 162.1 -11.39
163.0743 C10H11O2+ 1 163.0754 -6.53
164.0776 C9[13]CH11O2+ 1 164.0793 -10.38
165.0896 C10H13O2+ 1 165.091 -8.66
169.0845 C9H13O3+ 1 169.0859 -8.34
171.0792 C12H11O+ 1 171.0804 -7.53
172.0825 C11[13]CH11O+ 1 172.0843 -10.91
173.0949 C12H13O+ 1 173.0961 -7.07
174.0979 C11[13]CH13O+ 1 174.1 -11.96
175.1097 C12H15O+ 1 175.1117 -11.57
177.0897 C11H13O2+ 1 177.091 -7.54
179.1044 C11H15O2+ 1 179.1067 -12.35
181.0843 C10H13O3+ 1 181.0859 -9.18
185.0949 C13H13O+ 1 185.0961 -6.64
186.0982 C12[13]CH13O+ 1 186.1 -9.63
187.0741 C12H11O2+ 1 187.0754 -6.54
187.1104 C13H15O+ 1 187.1117 -7.37
188.1144 C12[13]CH15O+ 1 188.1156 -6.42
189.0904 C12H13O2+ 1 189.091 -3.39
197.0954 C14H13O+ 1 197.0961 -3.56
199.1106 C14H15O+ 1 199.1117 -5.72
201.0896 C13H13O2+ 1 201.091 -7.06
201.1255 C14H17O+ 1 201.1274 -9.21
203.106 C13H15O2+ 1 203.1067 -3.47
209.0952 C15H13O+ 1 209.0961 -4.04
211.1114 C15H15O+ 1 211.1117 -1.42
212.1153 C14[13]CH15O+ 1 212.1156 -1.85
213.0906 C14H13O2+ 1 213.091 -2.12
213.1264 C15H17O+ 1 213.1274 -4.68
215.1049 C14H15O2+ 1 215.1067 -8.34
221.095 C16H13O+ 1 221.0961 -5.01
223.111 C16H15O+ 1 223.1117 -3.15
224.1161 C15[13]CH15O+ 1 224.1156 1.83
225.1265 C16H17O+ 1 225.1274 -3.97
226.1333 C16H18O+ 1 226.1352 -8.62
227.1059 C15H15O2+ 1 227.1067 -3.29
227.1418 C16H19O+ 1 227.143 -5.38
228.1461 C15[13]CH19O+ 1 228.1469 -3.54
235.1105 C17H15O+ 1 235.1117 -5.47
237.1266 C17H17O+ 1 237.1274 -3.14
238.1299 C16[13]CH17O+ 1 238.1313 -5.74
239.1059 C16H15O2+ 1 239.1067 -3
239.142 C17H19O+ 1 239.143 -4.52
240.1448 C16[13]CH19O+ 1 240.1469 -9.01
241.1579 C17H21O+ 1 241.1587 -3.32
242.1605 C16[13]CH21O+ 1 242.1626 -8.74
243.1377 C16H19O2+ 1 243.138 -1.23
247.1101 C18H15O+ 1 247.1117 -6.51
248.118 C18H16O+ 1 248.1196 -6.23
249.1266 C18H17O+ 1 249.1274 -3.17
250.1303 C17[13]CH17O+ 1 250.1313 -4.14
251.1421 C18H19O+ 1 251.143 -3.59
252.1464 C17[13]CH19O+ 1 252.1469 -2.2
253.1212 C17H17O2+ 1 253.1223 -4.24
253.1582 C18H21O+ 1 253.1587 -2.04
255.1375 C17H19O2+ 1 255.138 -1.64
261.1267 C19H17O+ 1 261.1274 -2.61
262.1319 C19H18O+ 1 262.1352 -12.56
263.1065 C18H15O2+ 1 263.1067 -0.58
263.1427 C19H19O+ 2 263.143 -1.41
264.1471 C18[13]CH19O+ 1 264.1469 0.63
265.1218 C18H17O2+ 1 265.1223 -1.98
265.1577 C19H21O+ 1 265.1587 -3.8
266.1613 C18[13]CH21O+ 1 266.1626 -5.04
267.1377 C18H19O2+ 1 267.138 -0.92
267.1738 C19H23O+ 2 267.1743 -2
268.1769 C18[13]CH23O+ 1 268.1782 -5.05
269.1531 C18H21O2+ 1 269.1536 -1.86
275.1423 C20H19O+ 2 275.143 -2.85
276.1457 C19[13]CH19O+ 1 276.1469 -4.61
277.1223 C19H17O2+ 1 277.1223 0.04
277.1582 C20H21O+ 2 277.1587 -1.68
278.1614 C19[13]CH21O+ 1 278.1626 -4.2
279.137 C19H19O2+ 1 279.138 -3.33
279.1732 C20H23O+ 1 279.1743 -4.04
280.1421 C18[13]CH19O2+ 1 280.1419 1.02
280.1792 C19[13]CH23O+ 1 280.1782 3.58
281.1529 C19H21O2+ 1 281.1536 -2.34
281.1885 C20H25O+ 1 281.19 -5.43
282.1562 C18[13]CH21O2+ 1 282.1575 -4.65
283.1683 C19H23O2+ 1 283.1693 -3.54
284.172 C18[13]CH23O2+ 1 284.1732 -3.96
287.1422 C21H19O+ 2 287.143 -2.94
288.146 C20[13]CH19O+ 1 288.1469 -3.16
289.1583 C21H21O+ 2 289.1587 -1.29
290.1603 C20[13]CH21O+ 1 290.1626 -7.81
293.1528 C20H21O2+ 1 293.1536 -2.71
293.1892 C21H25O+ 2 293.19 -2.85
294.1566 C19[13]CH21O2+ 1 294.1575 -3.03
295.1689 C20H23O2+ 1 295.1693 -1.07
296.1722 C19[13]CH23O2+ 1 296.1732 -3.09
297.1477 C19H21O3+ 1 297.1485 -2.63
297.1811 C20H25O2+ 1 297.1849 -12.86
303.1383 C21H19O2+ 1 303.138 1.17
305.1531 C21H21O2+ 1 305.1536 -1.67
306.1563 C20[13]CH21O2+ 1 306.1575 -4.05
307.1688 C21H23O2+ 1 307.1693 -1.39
308.1724 C20[13]CH23O2+ 1 308.1732 -2.51
309.1854 C21H25O2+ 1 309.1849 1.57
311.1639 C20H23O3+ 1 311.1642 -0.78
312.1673 C19[13]CH23O3+ 1 312.1681 -2.34
313.1792 C20H25O3+ 1 313.1798 -1.93
314.182 C19[13]CH25O3+ 1 314.1837 -5.59
321.1483 C21H21O3+ 1 321.1485 -0.54
323.1641 C21H23O3+ 1 323.1642 -0.11
324.1675 C20[13]CH23O3+ 1 324.1681 -1.92
325.1787 C21H25O3+ 1 325.1798 -3.34
326.1821 C20[13]CH25O3+ 1 326.1837 -4.95
327.1912 C21H27O3+ 1 327.1955 -13.13
339.1586 C21H23O4+ 1 339.1591 -1.35
341.1746 C21H25O4+ 1 341.1747 -0.42
342.1776 C20[13]CH25O4+ 1 342.1786 -2.95
343.1894 C21H27O4+ 1 343.1904 -2.9
344.1932 C20[13]CH27O4+ 1 344.1943 -3.07
377.2113 C25H29O3+ 1 377.2111 0.49
395.221 C25H31O4+ 1 395.2217 -1.68
396.2242 C24[13]CH31O4+ 1 396.2256 -3.54
413.2325 C25H33O5+ 1 413.2323 0.49
414.2355 C24[13]CH33O5+ 1 414.2362 -1.6
415.2387 C23[13]C2H33O5+ 1 415.2395 -2
431.2418 C25H35O6+ 1 431.2428 -2.29
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
119.0854 2196 6
121.0639 11684 37
123.0793 1960 6
131.0848 1992 6
133.0641 1856 5
135.0794 11572 36
137.0589 4136 13
139.0745 3320 10
143.0847 1592 5
145.0637 2696 8
145.0999 1852 5
147.0794 97856 309
148.0826 8924 28
149.0581 2160 6
149.094 1800 5
151.0749 2984 9
155.0689 8416 26
157.0992 1852 5
159.0797 8316 26
161.0952 9708 30
162.0981 1744 5
163.0743 10732 33
164.0776 1784 5
165.0896 5136 16
169.0845 1752 5
171.0792 37544 118
172.0825 4396 13
173.0949 92180 291
174.0979 10896 34
175.1097 2764 8
177.0897 3288 10
179.1044 1996 6
181.0843 3672 11
185.0949 8736 27
186.0982 1700 5
187.0741 2780 8
187.1104 10508 33
188.1144 1784 5
189.0904 1980 6
197.0954 8556 27
199.1106 9300 29
201.0896 3560 11
201.1255 1712 5
203.106 1756 5
209.0952 5264 16
211.1114 10396 32
212.1153 1596 5
213.0906 2748 8
213.1264 7044 22
215.1049 2108 6
221.095 4552 14
223.111 16932 53
224.1161 3740 11
225.1265 58336 184
226.1333 30876 97
227.1059 3464 10
227.1418 42924 135
228.1461 6888 21
235.1105 6768 21
237.1266 22312 70
238.1299 4432 14
239.1059 1924 6
239.142 20832 65
240.1448 4132 13
241.1579 12932 40
242.1605 2604 8
243.1377 3852 12
247.1101 2856 9
248.118 1752 5
249.1266 10620 33
250.1303 2516 7
251.1421 11804 37
252.1464 2488 7
253.1212 2724 8
253.1582 7556 23
255.1375 4960 15
261.1267 9892 31
262.1319 3532 11
263.1065 2212 7
263.1427 39912 126
264.1471 10068 31
265.1218 2792 8
265.1577 44608 141
266.1613 10028 31
267.1377 5928 18
267.1738 14608 46
268.1769 3156 9
269.1531 3244 10
275.1423 9212 29
276.1457 1940 6
277.1223 2880 9
277.1582 50220 159
278.1614 10364 32
279.137 10736 34
279.1732 7820 24
280.1421 3156 9
280.1792 2176 6
281.1529 17348 54
281.1885 3340 10
282.1562 4760 15
283.1683 20592 65
284.172 3420 10
287.1422 17000 53
288.146 3648 11
289.1583 11152 35
290.1603 2756 8
293.1528 15080 47
293.1892 1904 6
294.1566 3708 11
295.1689 51400 162
296.1722 11064 35
297.1477 3496 11
297.1811 2184 6
303.1383 1776 5
305.1531 65248 206
306.1563 16340 51
307.1688 20728 65
308.1724 5584 17
309.1854 1616 5
311.1639 6160 19
312.1673 1652 5
313.1792 8992 28
314.182 2092 6
321.1483 3032 9
323.1641 164172 520
324.1675 35828 113
325.1787 28116 89
326.1821 6936 21
327.1912 2332 7
339.1586 3380 10
341.1746 51348 162
342.1776 12064 38
343.1894 8000 25
344.1932 1932 6
377.2113 3764 11
395.221 11284 35
396.2242 2816 8
413.2325 315384 999
414.2355 79940 253
415.2387 11632 36
431.2418 4356 13
//
