ACCESSION: MSBNK-LCSB-LU055206
RECORD_TITLE: Betamethasone; LC-ESI-QFT; MS2; CE: 90; 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 8605
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8603
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 3240729.1875
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$SPLASH: splash10-00mo-4900000000-ed826eaa39e06794dd57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.66
  67.0543 C5H7+ 1 67.0542 1.23
  79.0543 C6H7+ 2 79.0542 0.57
  91.0542 C7H7+ 2 91.0542 0.1
  93.07 C7H9+ 2 93.0699 1.45
  95.0492 C6H7O+ 2 95.0491 0.1
  105.07 C8H9+ 2 105.0699 1.52
  107.0853 C8H11+ 2 107.0855 -1.93
  109.0648 C7H9O+ 2 109.0648 0.07
  115.0543 C9H7+ 2 115.0542 0.85
  117.0701 C9H9+ 2 117.0699 1.95
  119.0857 C9H11+ 2 119.0855 1.08
  121.0645 C8H9O+ 2 121.0648 -2.01
  128.062 C10H8+ 2 128.0621 -0.05
  129.0698 C10H9+ 2 129.0699 -0.27
  131.0854 C10H11+ 2 131.0855 -1.15
  132.0573 C9H8O+ 2 132.057 2.18
  141.0699 C11H9+ 2 141.0699 0.41
  143.0856 C11H11+ 2 143.0855 0.44
  147.0807 C10H11O+ 2 147.0804 2.02
  158.0727 C11H10O+ 2 158.0726 0.54
  159.0804 C11H11O+ 2 159.0804 -0.31
  167.0857 C13H11+ 2 167.0855 1.25
  171.0806 C12H11O+ 2 171.0804 1.07
  178.078 C14H10+ 2 178.0777 1.68
  179.0859 C14H11+ 2 179.0855 2.29
  181.0648 C13H9O+ 2 181.0648 0.15
  195.0804 C14H11O+ 2 195.0804 0.02
  203.086 C16H11+ 2 203.0855 2.34
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  55.0542 2148.2 83
  67.0543 5552.2 214
  79.0543 6655.6 257
  91.0542 25823.1 999
  93.07 4480.9 173
  95.0492 7413.3 286
  105.07 8969.2 346
  107.0853 1782.7 68
  109.0648 2016.7 78
  115.0543 8293.4 320
  117.0701 5238.5 202
  119.0857 6274 242
  121.0645 8271.1 319
  128.062 15157.3 586
  129.0698 4075.3 157
  131.0854 2530.7 97
  132.0573 5722.4 221
  141.0699 3663 141
  143.0856 3044 117
  147.0807 4812.8 186
  158.0727 3859.5 149
  159.0804 1973.7 76
  167.0857 2511.9 97
  171.0806 4312.3 166
  178.078 4718.3 182
  179.0859 5251.5 203
  181.0648 3501 135
  195.0804 2676.9 103
  203.086 2836.6 109
//