ACCESSION: MSBNK-UFZ-WANA2237213166PH
RECORD_TITLE: Fluorometholone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 10.829 min

MS$FOCUSED_ION: BASE_PEAK 377.2121
MS$FOCUSED_ION: PRECURSOR_M/Z 377.2123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7599394
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$SPLASH: splash10-01w0-0900000000-c56a3cab563c306fb3c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.15
  105.0701 C8H9+ 1 105.0699 1.95
  107.0855 C8H11+ 1 107.0855 -0.65
  119.0855 C9H11+ 1 119.0855 -0.07
  121.0649 C8H9O+ 1 121.0648 0.63
  135.0805 C9H11O+ 1 135.0804 0.12
  161.0961 C11H13O+ 1 161.0961 0.24
  237.1266 C17H17O+ 1 237.1274 -3.49
  249.127 C18H17O+ 1 249.1274 -1.38
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  91.0542 1855 194
  105.0701 2307.1 241
  107.0855 2407 251
  119.0855 2556.6 267
  121.0649 5497 575
  135.0805 9549.8 999
  161.0961 6970.6 729
  237.1266 1414.2 147
  249.127 1288.6 134
//