ACCESSION: MSBNK-UFZ-WANA223011C9CFPH
RECORD_TITLE: Flumethasone; 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$NAME: Flumethasone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 10.185 min

MS$FOCUSED_ION: BASE_PEAK 411.1975
MS$FOCUSED_ION: PRECURSOR_M/Z 411.1978
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8579514
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$SPLASH: splash10-0fki-0890000000-39181bb296cb196dd73f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0649 C8H9O+ 1 121.0648 1.19
  135.0807 C9H11O+ 1 135.0804 1.78
  147.0809 C10H11O+ 2 147.0804 3.45
  159.0806 C11H11O+ 1 159.0804 1.09
  161.0964 C11H13O+ 2 161.0961 2.11
  171.0806 C12H11O+ 1 171.0804 0.81
  235.1115 C17H15O+ 1 235.1117 -0.91
  237.1282 C17H17O+ 2 237.1274 3.3
  253.1226 C17H17O2+ 2 253.1223 1.01
  275.1434 C20H19O+ 2 275.143 1.14
  277.159 C20H21O+ 2 277.1587 1.15
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  121.0649 8305.1 866
  135.0807 3717.5 387
  147.0809 1452.7 151
  159.0806 1498.3 156
  161.0964 2551.8 266
  171.0806 2174.6 226
  235.1115 3685.5 384
  237.1282 2002.7 208
  253.1226 9579.7 999
  275.1434 1416.2 147
  277.159 3383.3 352
//