ACCESSION: MSBNK-UFZ-WANA223005070APH
RECORD_TITLE: Flumethasone; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0umr-0190000000-a240fd558bebf81109ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.065 C8H9O+ 1 121.0648 1.67
  235.112 C17H15O+ 2 235.1117 1.05
  237.1273 C17H17O+ 1 237.1274 -0.44
  253.1227 C17H17O2+ 2 253.1223 1.45
  275.1431 C20H19O+ 2 275.143 0.15
  277.1589 C20H21O+ 2 277.1587 0.93
  279.1404 C16H20FO3+ 2 279.1391 4.51
  289.1595 C21H21O+ 3 289.1587 2.92
  295.1705 C20H23O2+ 3 295.1693 4.04
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  121.065 6103.5 500
  235.112 4487.8 367
  237.1273 2511.8 205
  253.1227 12192.1 999
  275.1431 1948.2 159
  277.1589 3423.7 280
  279.1404 1342.8 110
  289.1595 1643.2 134
  295.1705 1623.4 133
//