ACCESSION: MSBNK-UFZ-WANA2238155BE0PH
RECORD_TITLE: Flunisolide; 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$NAME: Flunisolide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-0940000000-ac76ebbbd3184e51b160
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0648 C8H9O+ 1 121.0648 0
  147.0806 C10H11O+ 1 147.0804 0.96
  159.0809 C11H11O+ 2 159.0804 3.1
  171.0807 C12H11O+ 1 171.0804 1.61
  197.0964 C14H13O+ 2 197.0961 1.47
  209.0957 C15H13O+ 1 209.0961 -1.84
  223.1127 C16H15O+ 2 223.1117 4.42
  235.1107 C17H15O+ 1 235.1117 -4.42
  246.104 C18H14O+ 2 246.1039 0.33
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  121.0648 3102.6 543
  147.0806 1317.7 230
  159.0809 1613.5 282
  171.0807 5704 999
  197.0964 2091.8 366
  209.0957 2025 354
  223.1127 1332.3 233
  235.1107 2104.5 368
  246.104 1487.6 260
//