ACCESSION: MSBNK-LCSB-LU116902
RECORD_TITLE: Budesonide; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1169
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9470
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9465
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Budesonide
CH$NAME: (1S,2S,4R,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$EXACT_MASS: 430.2355
CH$SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)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
51333-22-3
CH$LINK: CHEBI
3207
CH$LINK: KEGG
D00246
CH$LINK: PUBCHEM
CID:5281004
CH$LINK: INCHIKEY
VOVIALXJUBGFJZ-KWVAZRHASA-N
CH$LINK: CHEMSPIDER
4444479
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.150 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 431.2428
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4537149
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00fs-0891000000-fbd741c843bec87e4c65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 2.19
69.0698 C5H9+ 1 69.0699 -0.97
71.049 C4H7O+ 1 71.0491 -1.33
79.0541 C6H7+ 1 79.0542 -1.02
81.0699 C6H9+ 1 81.0699 0.35
83.0492 C5H7O+ 1 83.0491 1.01
87.044 C4H7O2+ 1 87.0441 -0.28
93.0699 C7H9+ 1 93.0699 0.37
95.049 C6H7O+ 1 95.0491 -1.18
95.0855 C7H11+ 1 95.0855 -0.14
97.0649 C6H9O+ 1 97.0648 0.96
101.0234 C4H5O3+ 1 101.0233 0.61
105.0698 C8H9+ 1 105.0699 -0.91
107.0855 C8H11+ 1 107.0855 -0.24
109.065 C7H9O+ 1 109.0648 1.74
119.0856 C9H11+ 1 119.0855 1.03
121.0648 C8H9O+ 1 121.0648 0.14
123.0805 C8H11O+ 1 123.0804 0.19
131.0853 C10H11+ 1 131.0855 -1.59
133.0648 C9H9O+ 1 133.0648 0.26
133.1013 C10H13+ 1 133.1012 0.88
135.0804 C9H11O+ 1 135.0804 -0.16
137.0599 C8H9O2+ 1 137.0597 1.51
139.0753 C8H11O2+ 1 139.0754 -0.67
143.0853 C11H11+ 1 143.0855 -1.66
145.0648 C10H9O+ 1 145.0648 -0.27
145.1013 C11H13+ 1 145.1012 0.93
147.0805 C10H11O+ 1 147.0804 0.6
149.0598 C9H9O2+ 1 149.0597 0.49
151.0755 C9H11O2+ 1 151.0754 1.04
155.0704 C8H11O3+ 1 155.0703 0.76
155.0853 C12H11+ 1 155.0855 -1.68
157.1009 C12H13+ 1 157.1012 -1.71
159.0804 C11H11O+ 1 159.0804 0.03
161.0961 C11H13O+ 1 161.0961 0.07
163.0753 C10H11O2+ 1 163.0754 -0.21
165.0905 C10H13O2+ 1 165.091 -2.95
171.0805 C12H11O+ 1 171.0804 0.32
173.0963 C12H13O+ 1 173.0961 0.97
185.0964 C13H13O+ 1 185.0961 1.44
187.112 C13H15O+ 1 187.1117 1.31
195.0809 C14H11O+ 1 195.0804 2.37
197.0963 C14H13O+ 1 197.0961 1.08
199.112 C14H15O+ 1 199.1117 1.12
201.0902 C13H13O2+ 1 201.091 -3.95
208.088 C15H12O+ 1 208.0883 -1.49
209.0961 C15H13O+ 1 209.0961 -0.14
211.1116 C15H15O+ 1 211.1117 -0.52
213.0916 C14H13O2+ 1 213.091 2.94
213.1273 C15H17O+ 1 213.1274 -0.32
221.0961 C16H13O+ 1 221.0961 0.16
223.1116 C16H15O+ 1 223.1117 -0.47
225.1276 C16H17O+ 1 225.1274 1.01
226.1356 C16H18O+ 1 226.1352 1.91
227.1431 C16H19O+ 1 227.143 0.11
234.1031 C17H14O+ 1 234.1039 -3.44
235.1121 C17H15O+ 1 235.1117 1.53
237.1277 C17H17O+ 1 237.1274 1.24
239.1064 C16H15O2+ 1 239.1067 -1.11
239.1431 C17H19O+ 1 239.143 0.26
241.1586 C17H21O+ 1 241.1587 -0.45
248.1195 C18H16O+ 1 248.1196 -0.23
249.1279 C18H17O+ 1 249.1274 2
251.1429 C18H19O+ 1 251.143 -0.53
253.1587 C18H21O+ 1 253.1587 -0.06
261.1278 C19H17O+ 1 261.1274 1.38
262.1352 C19H18O+ 1 262.1352 0.06
263.1073 C18H15O2+ 1 263.1067 2.37
263.1431 C19H19O+ 1 263.143 0.25
264.1509 C19H20O+ 1 264.1509 0.1
265.1229 C18H17O2+ 1 265.1223 2.28
265.1586 C19H21O+ 1 265.1587 -0.17
267.1742 C19H23O+ 1 267.1743 -0.7
272.1195 C20H16O+ 1 272.1196 -0.32
275.1432 C20H19O+ 1 275.143 0.68
277.1588 C20H21O+ 1 277.1587 0.38
279.138 C19H19O2+ 1 279.138 0
279.1736 C20H23O+ 1 279.1743 -2.76
281.1535 C19H21O2+ 1 281.1536 -0.5
283.1693 C19H23O2+ 1 283.1693 0.18
287.1428 C21H19O+ 1 287.143 -0.86
289.1593 C21H21O+ 1 289.1587 2.13
293.1529 C20H21O2+ 1 293.1536 -2.49
295.1697 C20H23O2+ 1 295.1693 1.59
305.1538 C21H21O2+ 1 305.1536 0.67
307.1693 C21H23O2+ 1 307.1693 0.09
311.1649 C20H23O3+ 1 311.1642 2.33
323.1643 C21H23O3+ 1 323.1642 0.39
341.1752 C21H25O4+ 1 341.1747 1.48
413.2324 C25H33O5+ 1 413.2323 0.26
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
55.0543 2036 17
69.0698 2235.2 19
71.049 11163.8 95
79.0541 2360.6 20
81.0699 4974.9 42
83.0492 2321.4 19
87.044 2416.3 20
93.0699 4483.7 38
95.049 1915.6 16
95.0855 6011.5 51
97.0649 2608.1 22
101.0234 7491.7 63
105.0698 4001.5 34
107.0855 7060.4 60
109.065 3585.1 30
119.0856 5043.2 43
121.0648 31644.8 269
123.0805 2733.5 23
131.0853 2682.8 22
133.0648 3700.3 31
133.1013 3195.6 27
135.0804 19656.9 167
137.0599 8974 76
139.0753 5079.2 43
143.0853 2367.7 20
145.0648 2462.4 20
145.1013 3322.7 28
147.0805 117150.1 999
149.0598 4104 34
151.0755 3784.1 32
155.0704 8234.9 70
155.0853 2420.5 20
157.1009 2573.8 21
159.0804 16269.6 138
161.0961 15318.3 130
163.0753 14025.2 119
165.0905 3720.6 31
171.0805 46377.7 395
173.0963 83902 715
185.0964 12845.7 109
187.112 10826.8 92
195.0809 3133.6 26
197.0963 13472.9 114
199.112 11618.2 99
201.0902 2446.5 20
208.088 2267.5 19
209.0961 7266.3 61
211.1116 9943.8 84
213.0916 2500.2 21
213.1273 7341.3 62
221.0961 6432.4 54
223.1116 23269.4 198
225.1276 59659.3 508
226.1356 20047.7 170
227.1431 30360.3 258
234.1031 2026 17
235.1121 12845.9 109
237.1277 20483 174
239.1064 2594.8 22
239.1431 15152.5 129
241.1586 8368.6 71
248.1195 3440.2 29
249.1279 12514.3 106
251.1429 12798.4 109
253.1587 5908.2 50
261.1278 9480 80
262.1352 5747.5 49
263.1073 3686.6 31
263.1431 42698.8 364
264.1509 4530.7 38
265.1229 2841.8 24
265.1586 36843.7 314
267.1742 5202.7 44
272.1195 2689.3 22
275.1432 9574.3 81
277.1588 43989.9 375
279.138 8300.4 70
279.1736 3227.7 27
281.1535 12870.9 109
283.1693 15032.5 128
287.1428 18767 160
289.1593 6055.6 51
293.1529 10089.4 86
295.1697 22325.7 190
305.1538 32031.2 273
307.1693 2537.2 21
311.1649 2655.1 22
323.1643 40098 341
341.1752 5908.1 50
413.2324 19390.5 165
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