ACCESSION: MSBNK-UFZ-WANA223811C9CFPH
RECORD_TITLE: Flunisolide; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-024i-0490000000-09c4cdde96fa8f3d4a55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0391 C5H7O3+ 1 115.039 1.35
  121.065 C8H9O+ 1 121.0648 2.01
  147.0807 C10H11O+ 1 147.0804 1.69
  159.08 C11H11O+ 1 159.0804 -2.75
  171.0807 C12H11O+ 1 171.0804 1.26
  185.0965 C13H13O+ 2 185.0961 2.33
  197.0963 C14H13O+ 2 197.0961 1
  223.1119 C16H15O+ 2 223.1117 0.87
  225.1277 C16H17O+ 2 225.1274 1.42
  235.1125 C17H15O+ 2 235.1117 3.18
  239.1425 C17H19O+ 1 239.143 -2.33
  246.1036 C18H14O+ 1 246.1039 -1.16
  249.1278 C18H17O+ 2 249.1274 1.64
  251.1419 C18H19O+ 1 251.143 -4.56
  261.1273 C19H17O+ 2 261.1274 -0.17
  263.1434 C19H19O+ 2 263.143 1.24
  275.1424 C20H19O+ 1 275.143 -2.41
  279.1387 C19H19O2+ 2 279.138 2.82
  281.154 C19H21O2+ 2 281.1536 1.29
  303.1378 C21H19O2+ 2 303.138 -0.44
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  115.0391 2168.2 342
  121.065 3592.2 567
  147.0807 1541.5 243
  159.08 1243.6 196
  171.0807 5622.6 888
  185.0965 1217 192
  197.0963 3610.6 570
  223.1119 5704 901
  225.1277 5356.7 846
  235.1125 2589.2 409
  239.1425 1884.3 297
  246.1036 1240 195
  249.1278 2245.6 354
  251.1419 1457.8 230
  261.1273 2622.1 414
  263.1434 6322 999
  275.1424 3923.4 619
  279.1387 1575.6 248
  281.154 1452.8 229
  303.1378 1744.3 275
//