ACCESSION: MSBNK-UFZ-WANA223013D9F1PH
RECORD_TITLE: Flumethasone; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00dr-0940000000-c1d18ef7a52d100076b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0855 C8H11+ 1 107.0855 -0.64
  121.0649 C8H9O+ 1 121.0648 0.88
  135.0808 C9H11O+ 1 135.0804 2.8
  145.0653 C10H9O+ 2 145.0648 3.61
  147.0807 C10H11O+ 1 147.0804 1.79
  159.0804 C11H11O+ 1 159.0804 -0.35
  171.0809 C12H11O+ 2 171.0804 2.51
  235.1116 C17H15O+ 1 235.1117 -0.72
  237.1271 C17H17O+ 1 237.1274 -1.08
  253.1228 C17H17O2+ 2 253.1223 1.8
  277.1582 C20H21O+ 1 277.1587 -1.72
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  107.0855 2154.4 194
  121.0649 11046.1 999
  135.0808 3796 343
  145.0653 2217 200
  147.0807 1287 116
  159.0804 1442 130
  171.0809 2562.6 231
  235.1116 3863.4 349
  237.1271 1721.7 155
  253.1228 4395.5 397
  277.1582 2358.7 213
//