ACCESSION: MSBNK-LCSB-LU116904
RECORD_TITLE: Budesonide; LC-ESI-QFT; MS2; CE: 60; 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 9421
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9419
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 5876956.5
MS$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$SPLASH: splash10-00dj-1930000000-d96d0a48aad624ccffba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.39
55.0179 C3H3O+ 1 55.0178 0.19
55.0542 C4H7+ 1 55.0542 0.32
67.0542 C5H7+ 1 67.0542 -0.66
69.0334 C4H5O+ 1 69.0335 -0.63
69.0698 C5H9+ 1 69.0699 -0.42
71.0491 C4H7O+ 1 71.0491 -0.37
79.0543 C6H7+ 1 79.0542 1.39
81.0337 C5H5O+ 1 81.0335 2.9
81.0699 C6H9+ 1 81.0699 0.25
83.0491 C5H7O+ 1 83.0491 -0.46
91.0542 C7H7+ 1 91.0542 0.1
93.0699 C7H9+ 1 93.0699 -0.04
95.0492 C6H7O+ 1 95.0491 0.43
95.0855 C7H11+ 1 95.0855 -0.54
97.065 C6H9O+ 1 97.0648 1.82
101.0234 C4H5O3+ 1 101.0233 0.46
105.0699 C8H9+ 1 105.0699 0.18
107.0492 C7H7O+ 1 107.0491 0.27
107.0855 C8H11+ 1 107.0855 0.19
109.0649 C7H9O+ 1 109.0648 1.11
115.054 C9H7+ 1 115.0542 -1.6
117.0698 C9H9+ 1 117.0699 -0.91
119.0856 C9H11+ 1 119.0855 0.78
121.0648 C8H9O+ 1 121.0648 0.08
123.0803 C8H11O+ 1 123.0804 -1.54
128.0621 C10H8+ 1 128.0621 0.33
129.0701 C10H9+ 1 129.0699 1.77
130.0777 C10H10+ 1 130.0777 -0.34
131.0853 C10H11+ 1 131.0855 -1.59
132.0569 C9H8O+ 1 132.057 -0.23
133.0647 C9H9O+ 1 133.0648 -0.55
133.1013 C10H13+ 1 133.1012 0.88
135.0804 C9H11O+ 1 135.0804 -0.39
137.0597 C8H9O2+ 1 137.0597 0.17
139.0752 C8H11O2+ 1 139.0754 -1.11
141.0696 C11H9+ 1 141.0699 -1.73
142.0777 C11H10+ 1 142.0777 0.02
143.0855 C11H11+ 1 143.0855 -0.06
145.0648 C10H9O+ 1 145.0648 0.15
145.1012 C11H13+ 1 145.1012 0.4
146.0729 C10H10O+ 1 146.0726 1.73
147.0805 C10H11O+ 1 147.0804 0.29
149.0959 C10H13O+ 1 149.0961 -1.1
153.0697 C12H9+ 1 153.0699 -0.85
154.0776 C12H10+ 1 154.0777 -0.92
155.0855 C12H11+ 1 155.0855 0.09
157.0653 C11H9O+ 1 157.0648 3.2
157.1012 C12H13+ 1 157.1012 0.23
158.0727 C11H10O+ 1 158.0726 0.69
159.0806 C11H11O+ 1 159.0804 1.09
161.0962 C11H13O+ 1 161.0961 0.83
163.0753 C10H11O2+ 1 163.0754 -0.49
165.0695 C13H9+ 1 165.0699 -2.42
167.0856 C13H11+ 1 167.0855 0.66
169.0651 C12H9O+ 1 169.0648 1.73
170.0731 C12H10O+ 1 170.0726 2.91
171.0805 C12H11O+ 1 171.0804 0.23
173.0962 C12H13O+ 1 173.0961 0.62
178.0784 C14H10+ 1 178.0777 3.88
179.0857 C14H11+ 1 179.0855 0.81
181.0644 C13H9O+ 1 181.0648 -2.31
181.1011 C14H13+ 1 181.1012 -0.68
182.0724 C13H10O+ 1 182.0726 -1.11
183.0806 C13H11O+ 1 183.0804 0.92
184.0884 C13H12O+ 1 184.0883 0.69
185.096 C13H13O+ 1 185.0961 -0.53
187.1116 C13H15O+ 1 187.1117 -0.81
190.0769 C15H10+ 1 190.0777 -4.16
191.0856 C15H11+ 1 191.0855 0.2
192.0935 C15H12+ 1 192.0934 0.62
193.1012 C15H13+ 1 193.1012 0.24
195.0808 C14H11O+ 1 195.0804 2.06
196.0885 C14H12O+ 1 196.0883 1.37
197.0963 C14H13O+ 1 197.0961 0.93
198.1041 C14H14O+ 1 198.1039 0.79
199.1115 C14H15O+ 1 199.1117 -1.02
204.0935 C16H12+ 1 204.0934 0.8
205.1016 C16H13+ 1 205.1012 1.86
207.1167 C16H15+ 1 207.1168 -0.39
208.0886 C15H12O+ 1 208.0883 1.81
209.0963 C15H13O+ 1 209.0961 1.1
210.1038 C15H14O+ 1 210.1039 -0.77
211.1117 C15H15O+ 1 211.1117 -0.16
215.086 C17H11+ 1 215.0855 2.03
217.1013 C17H13+ 1 217.1012 0.65
219.0804 C16H11O+ 1 219.0804 -0.17
219.1169 C17H15+ 1 219.1168 0.28
220.0887 C16H12O+ 1 220.0883 2.01
221.0961 C16H13O+ 1 221.0961 0.03
222.1038 C16H14O+ 1 222.1039 -0.64
223.1122 C16H15O+ 1 223.1117 1.99
224.1193 C16H16O+ 1 224.1196 -1.4
225.1273 C16H17O+ 1 225.1274 -0.55
226.1353 C16H18O+ 1 226.1352 0.15
227.1434 C16H19O+ 1 227.143 1.52
229.1009 C18H13+ 1 229.1012 -1.08
230.1087 C18H14+ 1 230.109 -1.45
231.0804 C17H11O+ 1 231.0804 -0.26
232.0877 C17H12O+ 1 232.0883 -2.27
233.0964 C17H13O+ 1 233.0961 1.43
234.1043 C17H14O+ 1 234.1039 1.58
235.1118 C17H15O+ 1 235.1117 0.17
236.1194 C17H16O+ 1 236.1196 -0.78
237.1272 C17H17O+ 1 237.1274 -0.69
239.1429 C17H19O+ 1 239.143 -0.44
245.0962 C18H13O+ 1 245.0961 0.45
247.1125 C18H15O+ 1 247.1117 2.9
248.1195 C18H16O+ 1 248.1196 -0.11
249.1273 C18H17O+ 1 249.1274 -0.39
251.1428 C18H19O+ 1 251.143 -0.89
259.1103 C19H15O+ 1 259.1117 -5.71
261.1278 C19H17O+ 1 261.1274 1.73
262.1354 C19H18O+ 1 262.1352 0.76
263.1433 C19H19O+ 1 263.143 1.06
272.1198 C20H16O+ 1 272.1196 1.02
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
53.0386 3047.5 21
55.0179 6734.7 47
55.0542 7389 52
67.0542 7194.1 50
69.0334 6996.3 49
69.0698 2574.5 18
71.0491 3008.2 21
79.0543 15016 106
81.0337 2664.9 18
81.0699 19674.9 138
83.0491 4481.4 31
91.0542 33935.8 239
93.0699 17809 125
95.0492 8522.6 60
95.0855 7009.7 49
97.065 2369.8 16
101.0234 3368.8 23
105.0699 26979.5 190
107.0492 9029.5 63
107.0855 14243.1 100
109.0649 14098.6 99
115.054 3805.6 26
117.0698 9869.2 69
119.0856 29715.8 209
121.0648 76931.7 543
123.0803 4053.7 28
128.0621 10818.5 76
129.0701 10190.4 71
130.0777 3049.9 21
131.0853 11762.9 83
132.0569 7458.6 52
133.0647 4881.1 34
133.1013 2321.9 16
135.0804 19736.4 139
137.0597 6817.2 48
139.0752 2862.4 20
141.0696 4821.6 34
142.0777 4599.3 32
143.0855 8315.4 58
145.0648 20231.5 142
145.1012 14757.5 104
146.0729 3839.6 27
147.0805 141496.5 999
149.0959 2325.3 16
153.0697 2573.3 18
154.0776 2979.8 21
155.0855 14015.3 98
157.0653 2453.1 17
157.1012 3048.2 21
158.0727 32582.1 230
159.0806 26082.4 184
161.0962 10188.8 71
163.0753 3856.1 27
165.0695 4143.7 29
167.0856 5490.3 38
169.0651 3017.7 21
170.0731 5029.1 35
171.0805 68707.7 485
173.0962 55402.4 391
178.0784 3295 23
179.0857 8250.6 58
181.0644 5791.7 40
181.1011 5571.2 39
182.0724 4611.1 32
183.0806 9560.7 67
184.0884 3110 21
185.096 14034.6 99
187.1116 4389.2 30
190.0769 3778.7 26
191.0856 6196.1 43
192.0935 9986.3 70
193.1012 9389.1 66
195.0808 13220.7 93
196.0885 12178.9 85
197.0963 19420.6 137
198.1041 4636.9 32
199.1115 6663 47
204.0935 3384.9 23
205.1016 5000.3 35
207.1167 8680.6 61
208.0886 10695.6 75
209.0963 21945.9 154
210.1038 19926.9 140
211.1117 32047.9 226
215.086 2202.7 15
217.1013 3409.6 24
219.0804 4134.3 29
219.1169 4411 31
220.0887 4856.6 34
221.0961 17249.6 121
222.1038 11103.6 78
223.1122 14619.9 103
224.1193 4150.7 29
225.1273 10993.9 77
226.1353 7935 56
227.1434 2667 18
229.1009 3880.7 27
230.1087 3457.2 24
231.0804 2612.3 18
232.0877 5084.9 35
233.0964 8386.5 59
234.1043 9115.9 64
235.1118 16010.4 113
236.1194 3615.7 25
237.1272 5607.2 39
239.1429 3023.3 21
245.0962 3890.3 27
247.1125 9199.5 64
248.1195 12564.1 88
249.1273 6267.5 44
251.1428 3717.7 26
259.1103 2440.3 17
261.1278 4264.9 30
262.1354 5509.4 38
263.1433 3945.1 27
272.1198 4637.6 32
//
