ACCESSION: MSBNK-Athens_Univ-AU281201
RECORD_TITLE: Flunisolide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2812

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$EXACT_MASS: 434.2104669
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.008 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 435.2169
MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000i-0003900000-b7eaacd650ecc0ba8969
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  155.0687 C8H11O3+ 2 155.0703 -10.3
  171.0792 C12H11O+ 2 171.0804 -7.1
  197.0948 C14H13O+ 2 197.0961 -6.42
  211.1109 C15H15O+ 2 211.1117 -3.85
  223.1106 C16H15O+ 2 223.1117 -5.3
  224.1153 C16H16O+ 2 224.1196 -19.02
  225.1262 C16H17O+ 2 225.1274 -5.38
  235.1101 C17H15O+ 2 235.1117 -7.16
  239.1429 C17H19O+ 2 239.143 -0.62
  249.1273 C18H17O+ 3 249.1274 -0.39
  261.1267 C19H17O+ 2 261.1274 -2.8
  263.1427 C19H19O+ 3 263.143 -1.2
  265.1571 C19H21O+ 2 265.1587 -5.98
  275.1422 C20H19O+ 3 275.143 -3
  279.1376 C19H19O2+ 2 279.138 -1.17
  281.1525 C19H21O2+ 2 281.1536 -4.02
  293.1525 C20H21O2+ 2 293.1536 -3.77
  294.1568 C19[13]CH21O2+ 1 294.1575 -2.37
  301.1583 C22H21O+ 3 301.1587 -1.4
  303.1374 C21H19O2+ 2 303.138 -1.93
  304.1409 C20[13]CH19O2+ 1 304.1419 -3.15
  309.1479 C20H21O3+ 2 309.1485 -2.01
  311.1632 C20H23O3+ 2 311.1642 -3.11
  321.1477 C21H21O3+ 2 321.1485 -2.5
  322.1519 C20[13]CH21O3+ 1 322.1524 -1.6
  331.1704 C20H24FO3+ 2 331.1704 -0.04
  339.1585 C21H23O4+ 2 339.1591 -1.87
  340.1617 C20[13]CH23O4+ 1 340.163 -3.8
  341.1553 C21H22FO3+ 2 341.1547 1.74
  359.1652 C21H24FO4+ 2 359.1653 -0.4
  377.2108 C22H30FO4+ 1 377.2123 -3.98
  379.1898 C24H27O4+ 2 379.1904 -1.63
  397.2006 C24H29O5+ 2 397.201 -0.77
  398.2044 C23[13]CH29O5+ 1 398.2049 -1.14
  399.2056 C22[13]C2H29O5+ 1 399.2082 -6.46
  415.211 C24H31O6+ 1 415.2115 -1.3
  416.2133 C23[13]CH31O6+ 1 416.2154 -5.14
  417.2067 C24H30FO5+ 1 417.2072 -1.07
  418.2098 C23[13]CH30FO5+ 1 418.2111 -3.17
  419.2127 C22[13]C2H30FO5+ 1 419.2144 -4.24
  435.2177 C24H32FO6+ 1 435.2177 -0.06
  436.2206 C23[13]CH32FO6+ 1 436.2216 -2.51
  437.2243 C22[13]C2H32FO6+ 1 437.225 -1.57
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  155.0687 4368 9
  171.0792 5864 12
  197.0948 6248 12
  211.1109 2996 6
  223.1106 9888 20
  224.1153 2980 6
  225.1262 10324 21
  235.1101 2872 5
  239.1429 3148 6
  249.1273 3012 6
  261.1267 6132 12
  263.1427 5072 10
  265.1571 2928 6
  275.1422 5196 10
  279.1376 7888 16
  281.1525 4768 9
  293.1525 11728 24
  294.1568 2560 5
  301.1583 2576 5
  303.1374 11052 22
  304.1409 2540 5
  309.1479 3248 6
  311.1632 8008 16
  321.1477 64108 132
  322.1519 13352 27
  331.1704 2900 5
  339.1585 85888 177
  340.1617 18664 38
  341.1553 8792 18
  359.1652 7584 15
  377.2108 4224 8
  379.1898 3056 6
  397.2006 67376 138
  398.2044 18216 37
  399.2056 3692 7
  415.211 12136 25
  416.2133 3116 6
  417.2067 87344 180
  418.2098 23612 48
  419.2127 3204 6
  435.2177 484600 999
  436.2206 106308 219
  437.2243 14704 30
//