ACCESSION: MSBNK-Athens_Univ-AU282201
RECORD_TITLE: Budesonide; LC-ESI-QTOF; MS2; CE: 10 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 10 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$CHROMATOGRAPHY: RETENTION_TIME 10.340 min
AC$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 431.2422
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$SPLASH: splash10-03e9-0002900000-4caf0171dad8c9375190
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0845 C9H11+ 1 119.0855 -8.44
135.0795 C9H11O+ 1 135.0804 -7.27
147.0792 C10H11O+ 1 147.0804 -8.29
171.0793 C12H11O+ 1 171.0804 -6.86
173.0945 C12H13O+ 1 173.0961 -9.36
223.1108 C16H15O+ 1 223.1117 -4.13
225.1263 C16H17O+ 1 225.1274 -4.77
226.1323 C16H18O+ 1 226.1352 -13.04
227.1415 C16H19O+ 1 227.143 -6.65
239.1427 C17H19O+ 1 239.143 -1.27
241.1582 C17H21O+ 1 241.1587 -2.16
263.142 C19H19O+ 1 263.143 -3.99
264.1445 C18[13]CH19O+ 1 264.1469 -9.37
265.1571 C19H21O+ 1 265.1587 -5.91
267.174 C19H23O+ 2 267.1743 -1.42
277.1576 C20H21O+ 1 277.1587 -3.99
278.1609 C19[13]CH21O+ 1 278.1626 -6.2
279.1725 C20H23O+ 1 279.1743 -6.77
281.1379 C15H21O5+ 2 281.1384 -1.65
282.1414 C14[13]CH21O5+ 1 282.1423 -3.08
283.1681 C19H23O2+ 1 283.1693 -4.16
289.1581 C21H21O+ 2 289.1587 -2.07
293.1524 C20H21O2+ 1 293.1536 -4.26
295.1155 C15H19O6+ 2 295.1176 -7.18
295.168 C20H23O2+ 1 295.1693 -4.18
296.1723 C19[13]CH23O2+ 1 296.1732 -2.92
305.1528 C21H21O2+ 1 305.1536 -2.55
306.1564 C20[13]CH21O2+ 1 306.1575 -3.77
307.1682 C21H23O2+ 1 307.1693 -3.37
308.1721 C20[13]CH23O2+ 1 308.1732 -3.5
313.1788 C20H25O3+ 1 313.1798 -3.32
323.1632 C21H23O3+ 1 323.1642 -2.93
324.1666 C20[13]CH23O3+ 1 324.1681 -4.56
325.1789 C21H25O3+ 1 325.1798 -2.81
326.1821 C20[13]CH25O3+ 1 326.1837 -4.97
327.1922 C21H27O3+ 1 327.1955 -9.9
339.1579 C21H23O4+ 1 339.1591 -3.37
341.1743 C21H25O4+ 1 341.1747 -1.28
342.1774 C20[13]CH25O4+ 1 342.1786 -3.59
343.1887 C21H27O4+ 1 343.1904 -4.99
344.1936 C20[13]CH27O4+ 1 344.1943 -1.91
377.2099 C25H29O3+ 1 377.2111 -3.34
395.2208 C25H31O4+ 1 395.2217 -2.19
396.2249 C24[13]CH31O4+ 1 396.2256 -1.62
413.232 C25H33O5+ 1 413.2323 -0.64
414.2349 C24[13]CH33O5+ 1 414.2362 -3.03
415.2111 C24H31O6+ 1 415.2115 -1.09
416.2145 C23[13]CH31O6+ 1 416.2154 -2.16
417.2167 C22[13]C2H31O6+ 1 417.2188 -4.95
431.2426 C25H35O6+ 1 431.2428 -0.55
432.2451 C24[13]CH35O6+ 1 432.2467 -3.77
433.247 C23[13]C2H35O6+ 1 433.2501 -7.02
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
119.0845 12776 26
135.0795 4328 9
147.0792 12732 26
171.0793 4992 10
173.0945 11944 25
223.1108 2836 5
225.1263 8244 17
226.1323 2956 6
227.1415 10876 22
239.1427 3272 6
241.1582 3372 7
263.142 13192 27
264.1445 3292 6
265.1571 5988 12
267.174 5024 10
277.1576 7644 16
278.1609 2684 5
279.1725 3684 7
281.1379 15632 32
282.1414 2428 5
283.1681 4500 9
289.1581 5408 11
293.1524 3524 7
295.1155 2768 5
295.168 17044 35
296.1723 3764 7
305.1528 20712 43
306.1564 5032 10
307.1682 17536 36
308.1721 4340 9
313.1788 5704 11
323.1632 84476 177
324.1666 18988 39
325.1789 31072 65
326.1821 8500 17
327.1922 3400 7
339.1579 7548 15
341.1743 64912 136
342.1774 15000 31
343.1887 9984 20
344.1936 2564 5
377.2099 3500 7
395.2208 18492 38
396.2249 6388 13
413.232 476612 999
414.2349 101512 212
415.2111 160320 336
416.2145 35004 73
417.2167 4000 8
431.2426 353772 741
432.2451 89836 188
433.247 14440 30
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