ACCESSION: MSBNK-LCSB-LU055201
RECORD_TITLE: Betamethasone; 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 552
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8702
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8699
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Betamethasone
CH$NAME: (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₉FO₅
CH$EXACT_MASS: 392.1999
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
CH$LINK: CAS 50-02-2
CH$LINK: CHEBI 3077
CH$LINK: KEGG C06848
CH$LINK: PUBCHEM CID:9782
CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N
CH$LINK: CHEMSPIDER 9399

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 16.590 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 393.2072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4295469.375
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$SPLASH: splash10-004r-0479000000-1ae6657fbbd9e214927d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0802 C9H11O+ 2 135.0804 -1.65
  147.0807 C10H11O+ 2 147.0804 2.02
  149.0965 C10H13O+ 2 149.0961 2.85
  153.091 C9H13O2+ 2 153.091 0.02
  159.0806 C11H11O+ 2 159.0804 1.03
  161.0966 C11H13O+ 2 161.0961 3.05
  171.0805 C12H11O+ 2 171.0804 0.45
  215.1071 C14H15O2+ 2 215.1067 2.25
  235.1112 C17H15O+ 2 235.1117 -2.35
  237.1279 C17H17O+ 2 237.1274 2.16
  267.138 C18H19O2+ 2 267.138 0.15
  277.1586 C20H21O+ 2 277.1587 -0.48
  279.1744 C20H23O+ 2 279.1743 0.1
  309.1851 C21H25O2+ 2 309.1849 0.76
  325.1792 C21H25O3+ 2 325.1798 -1.96
  337.1802 C22H25O3+ 2 337.1798 1.16
  393.21 C22H30FO5+ 1 393.2072 7.27
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  135.0802 2278 92
  147.0807 6795.8 275
  149.0965 2157.4 87
  153.091 5523.4 223
  159.0806 2336.2 94
  161.0966 2180.8 88
  171.0805 3891.5 157
  215.1071 3360.4 136
  235.1112 3107.1 125
  237.1279 5828 235
  267.138 2714.6 109
  277.1586 6883.4 278
  279.1744 19030.3 770
  309.1851 7411 300
  325.1792 4988.6 202
  337.1802 24670.8 999
  393.21 10963.5 443
//