ACCESSION: MSBNK-UFZ-WANA2195155BE0PH
RECORD_TITLE: Paramethasone; 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$NAME: Paramethasone
CH$NAME: (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₉FO₅
CH$EXACT_MASS: 392.199902248
CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1
CH$LINK: CAS 53-33-8
CH$LINK: CHEBI 7922
CH$LINK: KEGG D07464
CH$LINK: PUBCHEM CID:5875
CH$LINK: INCHIKEY MKPDWECBUAZOHP-AFYJWTTESA-N
CH$LINK: CHEMSPIDER 5664
CH$LINK: COMPTOX DTXSID3023421

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405
AC$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 10.440 min

MS$FOCUSED_ION: BASE_PEAK 393.207
MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11890558
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$SPLASH: splash10-00di-0930000000-eda9acbb65ea92d433ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0649 C8H9O+ 1 121.0648 1
  147.0811 C10H11O+ 2 147.0804 4.59
  171.0807 C12H11O+ 1 171.0804 1.44
  197.0961 C14H13O+ 1 197.0961 0.07
  209.0967 C15H13O+ 2 209.0961 2.68
  211.1124 C15H15O+ 2 211.1117 3.19
  222.1051 C13H15FO2+ 1 222.1051 0.18
  235.1117 C17H15O+ 1 235.1117 -0.26
  248.1186 C18H16O+ 1 248.1196 -4.08
  289.1589 C18H22FO2+ 2 289.1598 -3.22
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  121.0649 5083.8 599
  147.0811 2970.8 350
  171.0807 8469.7 999
  197.0961 2189.9 258
  209.0967 1399.1 165
  211.1124 1038 122
  222.1051 1581.6 186
  235.1117 1801.4 212
  248.1186 1062.4 125
  289.1589 933.9 110
//