ACCESSION: MSBNK-UFZ-WANA223703B085PH
RECORD_TITLE: Fluorometholone; LC-ESI-ITFT; MS2; CE: 20%; 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$NAME: Fluorometholone
CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₉FO₄
CH$EXACT_MASS: 376.204987628
CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1
CH$LINK: CAS 426-13-1
CH$LINK: CHEBI 31625
CH$LINK: KEGG D01367
CH$LINK: PUBCHEM CID:9878
CH$LINK: INCHIKEY FAOZLTXFLGPHNG-KNAQIMQKSA-N
CH$LINK: CHEMSPIDER 9494
CH$LINK: COMPTOX DTXSID7047435

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390
AC$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 10.819 min

MS$FOCUSED_ION: BASE_PEAK 377.212
MS$FOCUSED_ION: PRECURSOR_M/Z 377.2123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8883481
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$SPLASH: splash10-004r-0279000000-942273b1bd85b259793e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0805 C9H11O+ 1 135.0804 0.64
  161.0959 C11H13O+ 1 161.0961 -1.39
  165.0912 C10H13O2+ 1 165.091 1.29
  251.143 C18H19O+ 2 251.143 -0.17
  279.1745 C20H23O+ 2 279.1743 0.49
  297.1849 C20H25O2+ 2 297.1849 -0.19
  321.185 C22H25O2+ 2 321.1849 0.34
  339.1946 C22H27O3+ 1 339.1955 -2.66
  357.2064 C22H29O4+ 1 357.206 0.97
  377.2112 C22H30FO4+ 1 377.2123 -2.73
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  135.0805 1688.1 135
  161.0959 1850.4 148
  165.0912 2404.9 193
  251.143 2651.6 213
  279.1745 12413.8 999
  297.1849 1582.6 127
  321.185 7040.2 566
  339.1946 7104.4 571
  357.2064 3389.3 272
  377.2112 1868.1 150
//