ACCESSION: MSBNK-UFZ-WANA2230155BE0PH
RECORD_TITLE: Flumethasone; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-0920000000-ca3069aa3a19095146c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0855 C8H11+ 1 107.0855 0.07
  121.065 C8H9O+ 1 121.0648 1.82
  135.0806 C9H11O+ 1 135.0804 0.99
  145.0651 C10H9O+ 1 145.0648 2.34
  147.0807 C10H11O+ 1 147.0804 1.58
  159.0809 C11H11O+ 2 159.0804 2.91
  161.0965 C11H13O+ 2 161.0961 2.49
  171.0806 C12H11O+ 1 171.0804 0.81
  235.1119 C17H15O+ 2 235.1117 0.65
  237.1267 C17H17O+ 1 237.1274 -2.94
  253.1222 C17H17O2+ 1 253.1223 -0.62
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  107.0855 2405.4 144
  121.065 16676.9 999
  135.0806 3919.8 234
  145.0651 2132.2 127
  147.0807 1874.7 112
  159.0809 2211.8 132
  161.0965 2378.7 142
  171.0806 3058.9 183
  235.1119 5592.7 335
  237.1267 1281.1 76
  253.1222 3231.6 193
//