ACCESSION: MSBNK-LCSB-LU116905
RECORD_TITLE: Budesonide; LC-ESI-QFT; MS2; CE: 75; 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 9427
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9425
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 3056809.8125
MS$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$SPLASH: splash10-0595-2920000000-4e518be846631ef80128
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.68
55.0179 C3H3O+ 1 55.0178 1.44
55.0543 C4H7+ 1 55.0542 0.94
65.0386 C5H5+ 1 65.0386 0.03
67.0543 C5H7+ 1 67.0542 0.81
69.0335 C4H5O+ 1 69.0335 0.81
79.0542 C6H7+ 1 79.0542 0.14
81.0336 C5H5O+ 1 81.0335 1.02
81.0699 C6H9+ 1 81.0699 0.44
91.0543 C7H7+ 1 91.0542 0.85
93.07 C7H9+ 1 93.0699 0.87
95.0491 C6H7O+ 1 95.0491 -0.21
95.0856 C7H11+ 1 95.0855 0.98
97.065 C6H9O+ 1 97.0648 1.66
103.0543 C8H7+ 1 103.0542 0.55
105.07 C8H9+ 1 105.0699 1.27
107.0494 C7H7O+ 1 107.0491 2.12
107.0856 C8H11+ 1 107.0855 0.83
109.0649 C7H9O+ 1 109.0648 0.55
115.0544 C9H7+ 1 115.0542 1.59
116.0622 C9H8+ 1 116.0621 1.61
117.0699 C9H9+ 1 117.0699 0.46
119.0856 C9H11+ 1 119.0855 0.46
121.0649 C8H9O+ 1 121.0648 0.84
128.0622 C10H8+ 1 128.0621 0.93
129.0699 C10H9+ 1 129.0699 0.35
130.0778 C10H10+ 1 130.0777 0.6
131.0491 C9H7O+ 1 131.0491 -0.13
131.0856 C10H11+ 1 131.0855 0.27
132.0571 C9H8O+ 1 132.057 0.7
133.0647 C9H9O+ 1 133.0648 -0.89
133.1014 C10H13+ 1 133.1012 1.57
135.0807 C9H11O+ 1 135.0804 1.87
141.0699 C11H9+ 1 141.0699 -0.11
142.0778 C11H10+ 1 142.0777 0.77
143.0858 C11H11+ 1 143.0855 2.18
144.0571 C10H8O+ 1 144.057 0.76
145.0649 C10H9O+ 1 145.0648 0.78
145.1013 C11H13+ 1 145.1012 0.72
146.0728 C10H10O+ 1 146.0726 1.21
147.0805 C10H11O+ 1 147.0804 0.71
152.062 C12H8+ 1 152.0621 -0.58
153.07 C12H9+ 1 153.0699 0.94
154.0781 C12H10+ 1 154.0777 2.45
155.0856 C12H11+ 1 155.0855 0.48
157.0649 C11H9O+ 1 157.0648 0.58
157.1014 C12H13+ 1 157.1012 1.69
158.0727 C11H10O+ 1 158.0726 0.69
159.0805 C11H11O+ 1 159.0804 0.42
161.0962 C11H13O+ 1 161.0961 0.73
165.0701 C13H9+ 1 165.0699 1.28
166.0781 C13H10+ 1 166.0777 2.58
167.0858 C13H11+ 1 167.0855 1.76
169.0651 C12H9O+ 1 169.0648 1.55
170.0725 C12H10O+ 1 170.0726 -0.41
171.0806 C12H11O+ 1 171.0804 0.68
172.0883 C12H12O+ 1 172.0883 0.43
173.0962 C12H13O+ 1 173.0961 0.53
178.0779 C14H10+ 1 178.0777 0.97
179.0856 C14H11+ 1 179.0855 0.64
181.0649 C13H9O+ 1 181.0648 0.47
181.1015 C14H13+ 1 181.1012 1.85
182.0727 C13H10O+ 1 182.0726 0.4
183.0809 C13H11O+ 1 183.0804 2.75
184.0887 C13H12O+ 1 184.0883 2.34
185.0964 C13H13O+ 1 185.0961 1.53
190.0776 C15H10+ 1 190.0777 -0.47
191.086 C15H11+ 1 191.0855 2.27
192.0937 C15H12+ 1 192.0934 1.65
193.1017 C15H13+ 1 193.1012 2.93
194.073 C14H10O+ 1 194.0726 2.2
195.0806 C14H11O+ 1 195.0804 0.57
196.0885 C14H12O+ 1 196.0883 1.37
197.0963 C14H13O+ 1 197.0961 1.16
198.1044 C14H14O+ 1 198.1039 2.57
202.0784 C16H10+ 1 202.0777 3.25
203.0857 C16H11+ 1 203.0855 1.08
205.1015 C16H13+ 1 205.1012 1.71
207.0806 C15H11O+ 1 207.0804 0.61
207.117 C16H15+ 1 207.1168 0.79
208.0885 C15H12O+ 1 208.0883 0.93
209.0963 C15H13O+ 1 209.0961 0.81
210.104 C15H14O+ 1 210.1039 0.32
211.112 C15H15O+ 1 211.1117 1.28
215.0858 C17H11+ 1 215.0855 1.32
216.0934 C17H12+ 1 216.0934 0.14
217.102 C17H13+ 1 217.1012 3.68
218.0729 C16H10O+ 1 218.0726 1.35
219.0807 C16H11O+ 1 219.0804 1.37
219.1177 C17H15+ 1 219.1168 3.83
220.0885 C16H12O+ 1 220.0883 1.04
221.0965 C16H13O+ 1 221.0961 1.96
222.1042 C16H14O+ 1 222.1039 1.22
223.1119 C16H15O+ 1 223.1117 0.9
229.1012 C18H13+ 1 229.1012 0.25
231.0804 C17H11O+ 1 231.0804 -0.26
232.0889 C17H12O+ 1 232.0883 2.53
233.0963 C17H13O+ 1 233.0961 1.1
234.1044 C17H14O+ 1 234.1039 2.1
235.1122 C17H15O+ 1 235.1117 1.98
237.1282 C17H17O+ 1 237.1274 3.43
245.096 C18H13O+ 1 245.0961 -0.36
246.1046 C18H14O+ 1 246.1039 2.76
247.1119 C18H15O+ 1 247.1117 0.55
248.1195 C18H16O+ 1 248.1196 -0.35
249.1279 C18H17O+ 1 249.1274 1.87
261.1293 C19H17O+ 1 261.1274 7.34
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
53.0387 4471.2 61
55.0179 8865.2 120
55.0543 7459.9 101
65.0386 3436.8 46
67.0543 8831.1 120
69.0335 6551.8 89
79.0542 18150.6 247
81.0336 2392 32
81.0699 15755.4 214
91.0543 66687.2 909
93.07 15562.8 212
95.0491 14448 197
95.0856 4449.4 60
97.065 2598.3 35
103.0543 6985.5 95
105.07 27866.3 380
107.0494 7694.5 104
107.0856 8095.1 110
109.0649 10111.5 137
115.0544 17533.3 239
116.0622 4571 62
117.0699 19322.3 263
119.0856 35334.7 482
121.0649 56631.1 772
128.0622 22562.2 307
129.0699 19224.8 262
130.0778 5929.5 80
131.0491 4849.8 66
131.0856 9775.3 133
132.0571 21119 288
133.0647 1943.6 26
133.1014 2866.4 39
135.0807 8007.5 109
141.0699 11058.2 150
142.0778 7033.8 95
143.0858 6535.6 89
144.0571 6831.9 93
145.0649 23091.5 315
145.1013 9894.2 135
146.0728 5867 80
147.0805 73216.2 999
152.062 2166.6 29
153.07 6657.9 90
154.0781 2910.9 39
155.0856 11995.9 163
157.0649 4683.3 63
157.1014 2734.1 37
158.0727 43156 588
159.0805 16184.1 220
161.0962 4181.4 57
165.0701 9697.7 132
166.0781 3576 48
167.0858 4882.3 66
169.0651 8661 118
170.0725 4142.4 56
171.0806 40495 552
172.0883 2710.4 36
173.0962 15867.1 216
178.0779 11402.8 155
179.0856 14062.3 191
181.0649 14053 191
181.1015 3426.6 46
182.0727 6899.2 94
183.0809 6409.7 87
184.0887 3063.2 41
185.0964 5763.6 78
190.0776 5877.9 80
191.086 10850.4 148
192.0937 13107.5 178
193.1017 10250.1 139
194.073 5468 74
195.0806 21432.7 292
196.0885 10482.2 143
197.0963 11751.5 160
198.1044 2958.7 40
202.0784 2479 33
203.0857 6494.3 88
205.1015 4693.5 64
207.0806 5267.6 71
207.117 4513.8 61
208.0885 11875.1 162
209.0963 14749.4 201
210.104 9164 125
211.112 15177.2 207
215.0858 2980.3 40
216.0934 4354.4 59
217.102 2528.6 34
218.0729 3129.1 42
219.0807 4281.8 58
219.1177 3783.9 51
220.0885 7817.9 106
221.0965 11896 162
222.1042 8305.7 113
223.1119 5231.9 71
229.1012 4676 63
231.0804 3217.7 43
232.0889 5435.2 74
233.0963 8928.3 121
234.1044 7100.2 96
235.1122 8198 111
237.1282 2642.2 36
245.096 3927.8 53
246.1046 2779.9 37
247.1119 6211 84
248.1195 3657 49
249.1279 2927.4 39
261.1293 2300.8 31
//
