ACCESSION: MSBNK-LCSB-LU116903
RECORD_TITLE: Budesonide; LC-ESI-QFT; MS2; CE: 45; 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 9462
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9460
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 5271699.25
MS$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$SPLASH: splash10-00dj-1950000000-0a4d4a01bca2f6d3d294
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.88
55.0543 C4H7+ 1 55.0542 1.63
67.0543 C5H7+ 1 67.0542 0.47
69.0335 C4H5O+ 1 69.0335 0.36
69.0699 C5H9+ 1 69.0699 -0.2
71.0491 C4H7O+ 1 71.0491 -0.26
79.0543 C6H7+ 1 79.0542 0.62
81.0335 C5H5O+ 1 81.0335 -0.49
81.0699 C6H9+ 1 81.0699 -0.03
83.049 C5H7O+ 1 83.0491 -1.65
87.044 C4H7O2+ 1 87.0441 -0.11
91.0543 C7H7+ 1 91.0542 0.52
93.07 C7H9+ 1 93.0699 1.11
95.0493 C6H7O+ 1 95.0491 1.71
95.0855 C7H11+ 1 95.0855 -0.06
97.0649 C6H9O+ 1 97.0648 1.51
101.0234 C4H5O3+ 1 101.0233 1.22
105.07 C8H9+ 1 105.0699 0.98
107.0855 C8H11+ 1 107.0855 -0.17
109.0648 C7H9O+ 1 109.0648 0.34
117.0698 C9H9+ 1 117.0699 -0.46
119.0858 C9H11+ 1 119.0855 2.44
121.0648 C8H9O+ 1 121.0648 0.46
123.0804 C8H11O+ 1 123.0804 0.07
129.0698 C10H9+ 1 129.0699 -0.48
131.0856 C10H11+ 1 131.0855 0.5
133.0649 C9H9O+ 1 133.0648 0.48
133.1015 C10H13+ 1 133.1012 2.25
135.0805 C9H11O+ 1 135.0804 0.29
137.0597 C8H9O2+ 1 137.0597 0.28
139.0757 C8H11O2+ 1 139.0754 2.4
143.0857 C11H11+ 1 143.0855 1.22
145.0648 C10H9O+ 1 145.0648 0.25
145.1013 C11H13+ 1 145.1012 1.14
147.0805 C10H11O+ 1 147.0804 0.29
149.0595 C9H9O2+ 1 149.0597 -1.14
149.0966 C10H13O+ 1 149.0961 3.71
151.0754 C9H11O2+ 1 151.0754 0.13
155.0857 C12H11+ 1 155.0855 1.37
157.1013 C12H13+ 1 157.1012 0.62
158.0727 C11H10O+ 1 158.0726 0.4
159.0805 C11H11O+ 1 159.0804 0.13
161.0961 C11H13O+ 1 161.0961 0.36
163.0752 C10H11O2+ 1 163.0754 -1.15
167.0857 C13H11+ 1 167.0855 1.3
171.0805 C12H11O+ 1 171.0804 0.32
173.0962 C12H13O+ 1 173.0961 0.53
179.0857 C14H11+ 1 179.0855 0.73
181.1014 C14H13+ 1 181.1012 1.43
183.0804 C13H11O+ 1 183.0804 0
185.0964 C13H13O+ 1 185.0961 1.86
187.1121 C13H15O+ 1 187.1117 1.72
193.1015 C15H13+ 1 193.1012 1.9
195.0807 C14H11O+ 1 195.0804 1.2
196.0882 C14H12O+ 1 196.0883 -0.18
197.0964 C14H13O+ 1 197.0961 1.31
199.1118 C14H15O+ 1 199.1117 0.36
201.0914 C13H13O2+ 1 201.091 2.19
205.1005 C16H13+ 1 205.1012 -3.49
207.117 C16H15+ 1 207.1168 0.87
208.0882 C15H12O+ 1 208.0883 -0.24
209.0963 C15H13O+ 1 209.0961 1.02
210.1036 C15H14O+ 1 210.1039 -1.5
211.1118 C15H15O+ 1 211.1117 0.49
213.0917 C14H13O2+ 1 213.091 3.08
213.1276 C15H17O+ 1 213.1274 1.18
219.1177 C17H15+ 1 219.1168 4.11
220.0893 C16H12O+ 1 220.0883 4.64
221.0962 C16H13O+ 1 221.0961 0.72
222.104 C16H14O+ 1 222.1039 0.53
223.1117 C16H15O+ 1 223.1117 -0.2
224.1194 C16H16O+ 1 224.1196 -0.58
225.1274 C16H17O+ 1 225.1274 -0.01
226.1352 C16H18O+ 1 226.1352 0.02
227.1436 C16H19O+ 1 227.143 2.53
230.1091 C18H14+ 1 230.109 0.34
233.0964 C17H13O+ 1 233.0961 1.36
234.1041 C17H14O+ 1 234.1039 0.8
235.1119 C17H15O+ 1 235.1117 0.56
236.1198 C17H16O+ 1 236.1196 1.16
237.1275 C17H17O+ 1 237.1274 0.34
239.1053 C16H15O2+ 1 239.1067 -5.7
239.1432 C17H19O+ 1 239.143 0.71
241.1593 C17H21O+ 1 241.1587 2.33
246.1044 C18H14O+ 1 246.1039 2.02
247.1117 C18H15O+ 1 247.1117 -0.25
248.1193 C18H16O+ 1 248.1196 -0.91
249.1275 C18H17O+ 1 249.1274 0.59
251.143 C18H19O+ 1 251.143 -0.22
259.1129 C19H15O+ 1 259.1117 4.53
261.1272 C19H17O+ 1 261.1274 -0.6
262.1353 C19H18O+ 1 262.1352 0.29
263.1071 C18H15O2+ 1 263.1067 1.68
263.1433 C19H19O+ 1 263.143 1.06
264.1508 C19H20O+ 1 264.1509 -0.25
265.1587 C19H21O+ 1 265.1587 0.06
272.1196 C20H16O+ 1 272.1196 0.24
275.143 C20H19O+ 1 275.143 0.01
277.1584 C20H21O+ 1 277.1587 -0.94
279.1379 C19H19O2+ 1 279.138 -0.21
281.1546 C19H21O2+ 1 281.1536 3.4
287.1435 C21H19O+ 1 287.143 1.69
305.154 C21H21O2+ 1 305.1536 1.27
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
55.0179 3185.8 18
55.0543 3600.8 20
67.0543 2411.4 13
69.0335 4472.8 25
69.0699 3354.7 19
71.0491 5894.6 34
79.0543 6239.4 36
81.0335 2909.6 16
81.0699 17495.7 101
83.049 2555.2 14
87.044 3641.1 21
91.0543 9197.7 53
93.07 12794.6 74
95.0493 2267.7 13
95.0855 8148.3 47
97.0649 2475.1 14
101.0234 4544.2 26
105.07 15071.1 87
107.0855 10052.9 58
109.0648 10735.2 62
117.0698 4843.2 28
119.0858 15311.4 88
121.0648 56364.3 326
123.0804 2962.2 17
129.0698 4534.4 26
131.0856 8358.4 48
133.0649 6265.3 36
133.1015 3299.4 19
135.0805 23194.8 134
137.0597 9418.9 54
139.0757 3795.8 22
143.0857 5182.3 30
145.0648 13627.4 79
145.1013 6921.7 40
147.0805 172212.3 999
149.0595 2929.2 16
149.0966 2667.7 15
151.0754 3096.7 17
155.0857 5764.4 33
157.1013 5309.3 30
158.0727 5553.3 32
159.0805 24589.8 142
161.0961 13707 79
163.0752 10095.1 58
167.0857 2142.6 12
171.0805 67908.5 393
173.0962 95960.4 556
179.0857 2277.6 13
181.1014 2874.4 16
183.0804 4706.6 27
185.0964 19081 110
187.1121 6902 40
193.1015 4093.2 23
195.0807 6430.2 37
196.0882 5674.3 32
197.0964 20575.2 119
199.1118 9041.1 52
201.0914 2638.7 15
205.1005 2357.1 13
207.117 10333.5 59
208.0882 6244.6 36
209.0963 16621.2 96
210.1036 13215.3 76
211.1118 22662.4 131
213.0917 2726.1 15
213.1276 7919.8 45
219.1177 2688.2 15
220.0893 2595.8 15
221.0962 14011.4 81
222.104 9084 52
223.1117 17731.3 102
224.1194 4594.4 26
225.1274 39277.7 227
226.1352 21938.7 127
227.1436 9137.6 53
230.1091 2451 14
233.0964 3823.9 22
234.1041 4008.9 23
235.1119 16318.9 94
236.1198 3274 18
237.1275 21998.9 127
239.1053 2083.5 12
239.1432 8375.7 48
241.1593 3174.7 18
246.1044 3701.2 21
247.1117 6758.8 39
248.1193 13703.1 79
249.1275 10957.2 63
251.143 8275.3 48
259.1129 2645.6 15
261.1272 6221.3 36
262.1353 7587.2 44
263.1071 2233.2 12
263.1433 14614.4 84
264.1508 6526.5 37
265.1587 13116.3 76
272.1196 9087.8 52
275.143 3904 22
277.1584 14029.1 81
279.1379 2081.1 12
281.1546 4484.8 26
287.1435 4681.6 27
305.154 7689.3 44
//
