ACCESSION: MSBNK-LCSB-LU116901
RECORD_TITLE: Budesonide; LC-ESI-QFT; MS2; CE: 15; 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 9478
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9475
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 5001118.625
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$SPLASH: splash10-03k9-0389600000-f427202efeead7c46b70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0491 C4H7O+ 1 71.0491 -1.12
  121.065 C8H9O+ 1 121.0648 1.34
  135.0804 C9H11O+ 1 135.0804 -0.61
  147.0805 C10H11O+ 1 147.0804 0.29
  155.0703 C8H11O3+ 1 155.0703 0.07
  161.0962 C11H13O+ 1 161.0961 0.83
  163.0756 C10H11O2+ 1 163.0754 1.28
  165.0915 C10H13O2+ 1 165.091 3.06
  171.0806 C12H11O+ 1 171.0804 1.21
  173.0962 C12H13O+ 1 173.0961 0.62
  187.1119 C13H15O+ 1 187.1117 0.9
  197.0968 C14H13O+ 1 197.0961 3.56
  199.1118 C14H15O+ 1 199.1117 0.51
  209.096 C15H13O+ 1 209.0961 -0.29
  211.1117 C15H15O+ 1 211.1117 -0.02
  213.1275 C15H17O+ 1 213.1274 0.39
  223.112 C16H15O+ 1 223.1117 1.24
  225.1274 C16H17O+ 1 225.1274 0.2
  226.1346 C16H18O+ 1 226.1352 -2.68
  227.1435 C16H19O+ 1 227.143 2.06
  237.1276 C17H17O+ 1 237.1274 1.05
  239.1431 C17H19O+ 1 239.143 0.07
  241.159 C17H21O+ 1 241.1587 1.45
  249.1274 C18H17O+ 1 249.1274 -0.02
  251.1437 C18H19O+ 1 251.143 2.81
  253.1583 C18H21O+ 1 253.1587 -1.62
  261.1277 C19H17O+ 1 261.1274 1.15
  263.1432 C19H19O+ 1 263.143 0.72
  265.1229 C18H17O2+ 1 265.1223 2.39
  265.1588 C19H21O+ 1 265.1587 0.52
  267.1746 C19H23O+ 1 267.1743 0.78
  275.1428 C20H19O+ 1 275.143 -0.76
  277.1589 C20H21O+ 1 277.1587 0.93
  279.1388 C19H19O2+ 1 279.138 3.17
  279.1743 C20H23O+ 1 279.1743 -0.14
  281.154 C19H21O2+ 1 281.1536 1.56
  283.1696 C19H23O2+ 1 283.1693 1.04
  287.1435 C21H19O+ 1 287.143 1.48
  289.1591 C21H21O+ 1 289.1587 1.29
  293.1537 C20H21O2+ 1 293.1536 0.42
  295.1692 C20H23O2+ 1 295.1693 -0.07
  305.154 C21H21O2+ 1 305.1536 1.27
  307.1696 C21H23O2+ 1 307.1693 1.19
  311.1649 C20H23O3+ 1 311.1642 2.43
  323.1645 C21H23O3+ 1 323.1642 1.15
  341.1751 C21H25O4+ 1 341.1747 1.12
  413.2327 C25H33O5+ 1 413.2323 0.99
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  71.0491 5193.4 26
  121.065 5948.6 30
  135.0804 3196.3 16
  147.0805 33272.1 168
  155.0703 4357 22
  161.0962 5048.6 25
  163.0756 2923.5 14
  165.0915 2647.6 13
  171.0806 12164.8 61
  173.0962 28011.9 141
  187.1119 5527.9 27
  197.0968 2466.5 12
  199.1118 3481.5 17
  209.096 3435.5 17
  211.1117 4411.3 22
  213.1275 2956.7 14
  223.112 6670.8 33
  225.1274 19451.9 98
  226.1346 4129.7 20
  227.1435 17394.7 87
  237.1276 5513.1 27
  239.1431 7025.5 35
  241.159 5252.8 26
  249.1274 3869.8 19
  251.1437 4678.7 23
  253.1583 2933.7 14
  261.1277 5240.2 26
  263.1432 25071.1 126
  265.1229 3552.2 17
  265.1588 14449.5 73
  267.1746 10149.2 51
  275.1428 2516.1 12
  277.1589 27606.3 139
  279.1388 7603.2 38
  279.1743 6062.2 30
  281.154 10202.5 51
  283.1696 11879.7 60
  287.1435 8324.6 42
  289.1591 13755.5 69
  293.1537 10529.8 53
  295.1692 27886.5 140
  305.154 51671.6 261
  307.1696 25448.6 128
  311.1649 3003.9 15
  323.1645 143613.6 726
  341.1751 53223.6 269
  413.2327 197604 999
//