ACCESSION: MSBNK-LCSB-LU055203
RECORD_TITLE: Betamethasone; 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 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 8694
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8691
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 4212598.75
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$SPLASH: splash10-05fs-0920000000-b4a4ea0748720741517e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.07 C7H9+ 2 93.0699 1.78
  95.0857 C7H11+ 2 95.0855 1.62
  105.0337 C7H5O+ 2 105.0335 1.6
  105.07 C8H9+ 2 105.0699 1.37
  107.0856 C8H11+ 2 107.0855 0.56
  109.0649 C7H9O+ 2 109.0648 0.91
  109.1013 C8H13+ 2 109.1012 1.46
  117.0699 C9H9+ 2 117.0699 0.45
  119.0856 C9H11+ 2 119.0855 0.51
  121.0647 C8H9O+ 2 121.0648 -0.69
  121.1012 C9H13+ 2 121.1012 0.44
  123.0803 C8H11O+ 2 123.0804 -0.98
  125.0598 C7H9O2+ 2 125.0597 1.06
  131.0858 C10H11+ 2 131.0855 1.76
  135.0805 C9H11O+ 2 135.0804 0.5
  143.0857 C11H11+ 2 143.0855 1.08
  145.0649 C10H9O+ 2 145.0648 0.53
  145.1013 C11H13+ 2 145.1012 0.68
  147.0806 C10H11O+ 2 147.0804 0.98
  149.0957 C10H13O+ 2 149.0961 -2.58
  153.0911 C9H13O2+ 2 153.091 0.92
  159.0805 C11H11O+ 2 159.0804 0.17
  161.0964 C11H13O+ 2 161.0961 1.91
  171.0805 C12H11O+ 2 171.0804 0.09
  173.0962 C12H13O+ 2 173.0961 0.39
  185.0967 C10H14FO2+ 2 185.0972 -2.9
  187.075 C12H11O2+ 2 187.0754 -1.74
  187.1119 C13H15O+ 2 187.1117 1.07
  197.0963 C14H13O+ 2 197.0961 1.15
  199.1119 C14H15O+ 2 199.1117 0.8
  211.1121 C15H15O+ 2 211.1117 1.71
  215.1067 C14H15O2+ 2 215.1067 0.41
  222.1044 C16H14O+ 2 222.1039 2.32
  223.1124 C13H16FO2+ 2 223.1129 -2.1
  225.1276 C16H17O+ 2 225.1274 0.95
  235.1118 C17H15O+ 2 235.1117 0.24
  237.1277 C17H17O+ 2 237.1274 1.19
  263.1433 C19H19O+ 2 263.143 1.08
  277.1589 C20H21O+ 2 277.1587 0.84
  279.1747 C20H23O+ 2 279.1743 1.2
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  93.07 4187.8 129
  95.0857 5587.1 172
  105.0337 4432.2 136
  105.07 3103.5 95
  107.0856 10983.3 339
  109.0649 2032.1 62
  109.1013 5558.3 171
  117.0699 2258.2 69
  119.0856 8426.8 260
  121.0647 10125.4 312
  121.1012 4134 127
  123.0803 4245.3 131
  125.0598 2291 70
  131.0858 5190.8 160
  135.0805 8925.3 275
  143.0857 2902 89
  145.0649 3166.3 97
  145.1013 1982.8 61
  147.0806 32323.6 999
  149.0957 4438.1 137
  153.0911 2541.4 78
  159.0805 11528.8 356
  161.0964 5588.4 172
  171.0805 17350 536
  173.0962 8832.3 272
  185.0967 5307.5 164
  187.075 2045 63
  187.1119 2082.7 64
  197.0963 6358.4 196
  199.1119 2459.9 76
  211.1121 5314.2 164
  215.1067 2565.1 79
  222.1044 3541.5 109
  223.1124 6515.9 201
  225.1276 2906 89
  235.1118 4378.3 135
  237.1277 6194.9 191
  263.1433 6240.6 192
  277.1589 3145.5 97
  279.1747 6221.1 192
//