ACCESSION: MSBNK-LCSB-LU116906
RECORD_TITLE: Budesonide; LC-ESI-QFT; MS2; CE: 90; 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 9413
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9410
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 5460130
MS$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$SPLASH: splash10-05ox-2910000000-e3483ff7ca46357faeb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.03
55.0179 C3H3O+ 1 55.0178 1.58
55.0543 C4H7+ 1 55.0542 1.77
65.0386 C5H5+ 1 65.0386 0.15
67.0541 C5H7+ 1 67.0542 -1.23
69.0335 C4H5O+ 1 69.0335 -0.19
79.0543 C6H7+ 1 79.0542 0.43
81.0337 C5H5O+ 1 81.0335 2.9
81.0699 C6H9+ 1 81.0699 -0.03
91.0543 C7H7+ 1 91.0542 0.26
93.0699 C7H9+ 1 93.0699 0.54
95.0491 C6H7O+ 1 95.0491 -0.21
95.0855 C7H11+ 1 95.0855 -0.79
103.0542 C8H7+ 1 103.0542 -0.26
105.07 C8H9+ 1 105.0699 1.34
107.0491 C7H7O+ 1 107.0491 -0.16
107.0855 C8H11+ 1 107.0855 -0.02
109.065 C7H9O+ 1 109.0648 2.23
115.0542 C9H7+ 1 115.0542 0.13
116.0622 C9H8+ 1 116.0621 1.08
117.07 C9H9+ 1 117.0699 0.72
119.0855 C9H11+ 1 119.0855 0.07
121.0648 C8H9O+ 1 121.0648 0.39
128.0622 C10H8+ 1 128.0621 1.29
129.0699 C10H9+ 1 129.0699 0.35
130.0779 C10H10+ 1 130.0777 1.19
131.0491 C9H7O+ 1 131.0491 -0.25
131.0855 C10H11+ 1 131.0855 -0.08
132.057 C9H8O+ 1 132.057 0.47
141.07 C11H9+ 1 141.0699 0.54
142.078 C11H10+ 1 142.0777 1.85
143.0855 C11H11+ 1 143.0855 0.05
144.0568 C10H8O+ 1 144.057 -0.93
145.0649 C10H9O+ 1 145.0648 0.57
145.101 C11H13+ 1 145.1012 -1.49
146.0729 C10H10O+ 1 146.0726 1.73
147.0805 C10H11O+ 1 147.0804 0.5
152.0624 C12H8+ 1 152.0621 2.23
153.0701 C12H9+ 1 153.0699 1.34
154.0778 C12H10+ 1 154.0777 0.56
155.0855 C12H11+ 1 155.0855 -0.01
157.0647 C11H9O+ 1 157.0648 -0.3
158.0727 C11H10O+ 1 158.0726 0.79
159.0806 C11H11O+ 1 159.0804 0.99
165.0699 C13H9+ 1 165.0699 0.17
166.078 C13H10+ 1 166.0777 2.03
167.0856 C13H11+ 1 167.0855 0.66
169.065 C12H9O+ 1 169.0648 1.46
170.0725 C12H10O+ 1 170.0726 -0.86
171.0805 C12H11O+ 1 171.0804 0.32
172.0877 C12H12O+ 1 172.0883 -3.03
173.0962 C12H13O+ 1 173.0961 0.35
178.0778 C14H10+ 1 178.0777 0.28
179.0856 C14H11+ 1 179.0855 0.3
181.065 C13H9O+ 1 181.0648 1.22
181.1012 C14H13+ 1 181.1012 0.17
182.0729 C13H10O+ 1 182.0726 1.74
183.0806 C13H11O+ 1 183.0804 0.67
190.0778 C15H10+ 1 190.0777 0.33
191.0857 C15H11+ 1 191.0855 1.07
192.0935 C15H12+ 1 192.0934 0.54
193.1014 C15H13+ 1 193.1012 1.03
194.0728 C14H10O+ 1 194.0726 1.1
195.0804 C14H11O+ 1 195.0804 -0.13
196.0881 C14H12O+ 1 196.0883 -0.89
197.0963 C14H13O+ 1 197.0961 1.24
202.0778 C16H10+ 1 202.0777 0.53
203.0856 C16H11+ 1 203.0855 0.48
204.0936 C16H12+ 1 204.0934 1.4
205.1014 C16H13+ 1 205.1012 0.97
207.081 C15H11O+ 1 207.0804 2.53
207.1172 C16H15+ 1 207.1168 1.68
208.0887 C15H12O+ 1 208.0883 2.18
209.0962 C15H13O+ 1 209.0961 0.73
211.1122 C15H15O+ 1 211.1117 2.08
215.0858 C17H11+ 1 215.0855 1.39
216.0938 C17H12+ 1 216.0934 1.97
218.0732 C16H10O+ 1 218.0726 2.53
219.0805 C16H11O+ 1 219.0804 0.11
220.0883 C16H12O+ 1 220.0883 0.07
221.0962 C16H13O+ 1 221.0961 0.44
222.1037 C16H14O+ 1 222.1039 -0.91
229.1003 C18H13+ 1 229.1012 -3.95
231.0806 C17H11O+ 1 231.0804 0.6
232.0889 C17H12O+ 1 232.0883 2.92
233.0965 C17H13O+ 1 233.0961 1.89
245.0958 C18H13O+ 1 245.0961 -0.99
247.1123 C18H15O+ 1 247.1117 2.28
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
53.0386 11774.3 133
55.0179 11034 125
55.0543 8634.5 97
65.0386 7774.3 88
67.0541 9778.2 110
69.0335 5769.7 65
79.0543 25420.5 288
81.0337 2277.6 25
81.0699 13205.3 149
91.0543 88114.8 999
93.0699 13401.1 151
95.0491 23846.5 270
95.0855 2843.9 32
103.0542 15572.7 176
105.07 27300.4 309
107.0491 12622.3 143
107.0855 2250 25
109.065 5316.1 60
115.0542 28502.7 323
116.0622 6992.4 79
117.07 23482.4 266
119.0855 29616.8 335
121.0648 37051.5 420
128.0622 41305.4 468
129.0699 24418.5 276
130.0779 8942.1 101
131.0491 13318.6 150
131.0855 5958.1 67
132.057 28341.7 321
141.07 16226.2 183
142.078 6005.7 68
143.0855 5359.5 60
144.0568 12041.1 136
145.0649 21057.2 238
145.101 4394.3 49
146.0729 4423.6 50
147.0805 26236.3 297
152.0624 10362.9 117
153.0701 12289.4 139
154.0778 2144.5 24
155.0855 11826.6 134
157.0647 10443.5 118
158.0727 32709.9 370
159.0806 6824.5 77
165.0699 23307.4 264
166.078 5629.7 63
167.0856 9315.5 105
169.065 11699.4 132
170.0725 3322.1 37
171.0805 22799.5 258
172.0877 2344.7 26
173.0962 3456 39
178.0778 23288 264
179.0856 16667.4 188
181.065 18260.1 207
181.1012 2931 33
182.0729 6266.3 71
183.0806 6609.1 74
190.0778 6135.9 69
191.0857 13996 158
192.0935 11029.6 125
193.1014 7994.3 90
194.0728 7020.7 79
195.0804 21985.4 249
196.0881 9591.8 108
197.0963 3206.9 36
202.0778 6320 71
203.0856 6116.4 69
204.0936 2783.8 31
205.1014 6164.8 69
207.081 9111.4 103
207.1172 2181.6 24
208.0887 7397.1 83
209.0962 5952.7 67
211.1122 6498.4 73
215.0858 5771.8 65
216.0938 4391.4 49
218.0732 4349.9 49
219.0805 5217.2 59
220.0883 2641.6 29
221.0962 7027.8 79
222.1037 3560.3 40
229.1003 3848.6 43
231.0806 5440 61
232.0889 5419.7 61
233.0965 6081 68
245.0958 3299.8 37
247.1123 3534 40
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