ACCESSION: MSBNK-UFZ-WANA223003B085PH
RECORD_TITLE: Flumethasone; LC-ESI-ITFT; MS2; CE: 20%; 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$NAME: Flumethasone
CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-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: C₂₂H₂₈F₂O₅
CH$EXACT_MASS: 410.190480436
CH$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])C[C@H](F)C2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
CH$LINK: CAS 2135-17-3
CH$LINK: CHEBI 34764
CH$LINK: KEGG D04208
CH$LINK: PUBCHEM CID:16490
CH$LINK: INCHIKEY WXURHACBFYSXBI-GQKYHHCASA-N
CH$LINK: CHEMSPIDER 15632
CH$LINK: COMPTOX DTXSID2045365

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425
AC$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 10.208 min

MS$FOCUSED_ION: BASE_PEAK 411.1978
MS$FOCUSED_ION: PRECURSOR_M/Z 411.1978
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9864294
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$SPLASH: splash10-0udi-0191000000-71564d328223cb689f3f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0651 C8H9O+ 1 121.0648 2.81
  168.9922 C10HO3+ 1 168.992 1.35
  237.1278 C17H17O+ 2 237.1274 1.69
  253.1223 C17H17O2+ 2 253.1223 0.06
  273.1266 C20H17O+ 1 273.1274 -2.87
  277.1595 C20H21O+ 2 277.1587 2.8
  295.1685 C20H23O2+ 1 295.1693 -2.57
  305.1555 C18H22FO3+ 2 305.1547 2.4
  335.1656 C19H24FO4+ 3 335.1653 0.78
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  121.0651 1708.7 157
  168.9922 1440 132
  237.1278 1693.1 155
  253.1223 10845.1 999
  273.1266 1127.8 103
  277.1595 1887.9 173
  295.1685 1050.7 96
  305.1555 1242.9 114
  335.1656 2063.8 190
//