ACCESSION: MSBNK-UFZ-WANA222211C9CFPH
RECORD_TITLE: Bethamethasone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Bethamethasone
CH$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: 392.199902248
CH$SMILES: [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
CH$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
CH$LINK: COMPTOX DTXSID3022667

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.440 min

MS$FOCUSED_ION: BASE_PEAK 393.207
MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11890558
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 3.11.2

PK$SPLASH: splash10-00dr-0890000000-4077dd4d8285d6575272
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0859 C7H11+ 1 95.0855 4.08
  121.065 C8H9O+ 1 121.0648 1.38
  121.1014 C9H13+ 1 121.1012 1.88
  147.0807 C10H11O+ 1 147.0804 1.69
  171.0807 C12H11O+ 2 171.0804 1.7
  173.0964 C12H13O+ 2 173.0961 1.87
  185.0962 C13H13O+ 1 185.0961 0.36
  197.0968 C14H13O+ 2 197.0961 3.63
  209.0966 C15H13O+ 2 209.0961 2.25
  211.1116 C15H15O+ 1 211.1117 -0.72
  215.1074 C14H15O2+ 2 215.1067 3.5
  223.1128 C13H16FO2+ 2 223.1129 -0.56
  225.1279 C16H17O+ 2 225.1274 2.37
  235.1118 C17H15O+ 2 235.1117 0.45
  237.1272 C17H17O+ 1 237.1274 -0.63
  239.1433 C17H19O+ 2 239.143 1.18
  249.1271 C18H17O+ 1 249.1274 -1.36
  277.1585 C17H22FO2+ 2 277.1598 -4.74
  279.1742 C20H23O+ 2 279.1743 -0.49
  289.1611 C18H22FO2+ 1 289.1598 4.48
  291.174 C21H23O+ 2 291.1743 -1.05
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  95.0859 1990.8 158
  121.065 5544.6 440
  121.1014 1423.4 113
  147.0807 5249.6 417
  171.0807 12570.7 999
  173.0964 2275.5 180
  185.0962 2132.9 169
  197.0968 3489.1 277
  209.0966 1316.2 104
  211.1116 2660.7 211
  215.1074 1120.6 89
  223.1128 3988 316
  225.1279 1931.1 153
  235.1118 2672.4 212
  237.1272 5349.9 425
  239.1433 6455.5 513
  249.1271 1883.8 149
  277.1585 2424.9 192
  279.1742 3914.6 311
  289.1611 1102.4 87
  291.174 1490.1 118
//