ACCESSION: MSBNK-UFZ-WANA219513D9F1PH
RECORD_TITLE: Paramethasone; 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$NAME: Paramethasone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00di-0960000000-a837b91d0e22707294f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0859 C7H11+ 1 95.0855 3.83
  121.065 C8H9O+ 1 121.0648 1.89
  121.1014 C9H13+ 1 121.1012 1.5
  147.0808 C10H11O+ 1 147.0804 2.2
  171.0806 C12H11O+ 1 171.0804 1.17
  173.0962 C12H13O+ 1 173.0961 0.64
  185.0964 C13H13O+ 2 185.0961 1.92
  197.0966 C14H13O+ 2 197.0961 2.63
  209.0963 C15H13O+ 2 209.0961 0.79
  211.1124 C15H15O+ 2 211.1117 2.9
  222.1045 C13H15FO2+ 2 222.1051 -2.7
  223.1124 C13H16FO2+ 2 223.1129 -2.2
  225.1276 C16H17O+ 2 225.1274 0.74
  235.112 C17H15O+ 2 235.1117 1.17
  237.1277 C17H17O+ 2 237.1274 1.17
  239.1431 C17H19O+ 2 239.143 0.1
  248.1198 C18H16O+ 2 248.1196 0.84
  261.1268 C19H17O+ 1 261.1274 -2.16
  263.1428 C19H19O+ 1 263.143 -0.97
  277.1601 C17H22FO2+ 1 277.1598 1.1
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  95.0859 2212.8 122
  121.065 7382 407
  121.1014 1381.5 76
  147.0808 7166.1 395
  171.0806 18098.9 999
  173.0962 2120.1 117
  185.0964 2966.3 163
  197.0966 6013.1 331
  209.0963 2154.3 118
  211.1124 3901.2 215
  222.1045 1777.1 98
  223.1124 3874.5 213
  225.1276 1699.4 93
  235.112 2823.7 155
  237.1277 4182.2 230
  239.1431 3600.3 198
  248.1198 1240.1 68
  261.1268 1374.2 75
  263.1428 2352.1 129
  277.1601 1363.5 75
//