ACCESSION: MSBNK-UFZ-WANA223813D9F1PH
RECORD_TITLE: Flunisolide; 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$NAME: Flunisolide
CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-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: C₂₄H₃₁FO₆
CH$EXACT_MASS: 434.210466932
CH$SMILES: [H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(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$IUPAC: InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1
CH$LINK: CAS 3385-03-3
CH$LINK: CHEBI 5106
CH$LINK: KEGG C07005
CH$LINK: PUBCHEM CID:82153
CH$LINK: INCHIKEY XSFJVAJPIHIPKU-XWCQMRHXSA-N
CH$LINK: CHEMSPIDER 74144
CH$LINK: COMPTOX DTXSID1045534

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450
AC$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 10.751 min

MS$FOCUSED_ION: BASE_PEAK 377.2121
MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9003218
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$SPLASH: splash10-00di-0960000000-80185d2249ee5dcc23f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0391 C5H7O3+ 1 115.039 0.82
  121.0648 C8H9O+ 1 121.0648 0.06
  147.0805 C10H11O+ 1 147.0804 0.44
  159.0804 C11H11O+ 1 159.0804 -0.25
  171.0807 C12H11O+ 1 171.0804 1.53
  185.0965 C13H13O+ 2 185.0961 2.33
  197.0961 C14H13O+ 1 197.0961 0.07
  209.0959 C15H13O+ 1 209.0961 -0.97
  211.1122 C15H15O+ 2 211.1117 1.96
  223.1116 C16H15O+ 1 223.1117 -0.57
  225.1273 C16H17O+ 1 225.1274 -0.21
  235.1117 C17H15O+ 2 235.1117 0
  263.1428 C19H19O+ 1 263.143 -0.97
  275.1432 C20H19O+ 2 275.143 0.48
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  115.0391 1357.9 184
  121.0648 3896.6 528
  147.0805 2448.5 332
  159.0804 1162.4 157
  171.0807 7363.5 999
  185.0965 1339.5 181
  197.0961 3768.3 511
  209.0959 1219.4 165
  211.1122 1576 213
  223.1116 3396.4 460
  225.1273 2658.8 360
  235.1117 1555.5 211
  263.1428 2644.4 358
  275.1432 1523.9 206
//