ACCESSION: MSBNK-UFZ-WANA409505070APH
RECORD_TITLE: Fluocinolone acetonide; 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$NAME: Fluocinolone acetonide
CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₃₀F₂O₆
CH$EXACT_MASS: 452.20104512
CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
CH$IUPAC: InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
CH$LINK: CAS 67-73-2
CH$LINK: CHEBI 31623
CH$LINK: KEGG D01825
CH$LINK: PUBCHEM CID:6215
CH$LINK: INCHIKEY FEBLZLNTKCEFIT-VSXGLTOVSA-N
CH$LINK: CHEMSPIDER 5980
CH$LINK: COMPTOX DTXSID0040674

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465
AC$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 10.710 min

MS$FOCUSED_ION: BASE_PEAK 271.1695
MS$FOCUSED_ION: PRECURSOR_M/Z 453.2083
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3758475.75
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$SPLASH: splash10-00di-0950000000-69a92e4237d847d8a940
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0649 C8H9O+ 1 121.0648 1.17
  223.1128 C16H15O+ 2 223.1117 4.53
  253.1234 C17H17O2+ 3 253.1223 4.4
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  121.0649 3878 999
  223.1128 1195 307
  253.1234 1057.6 272
//