ACCESSION: MSBNK-Athens_Univ-AU240201
RECORD_TITLE: Fluocinolone acetonide; 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 2402

CH$NAME: Fluocinolone acetonide
CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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: C₂₄H₃₀F₂O₆
CH$EXACT_MASS: 452.2010451
CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
CH$IUPAC: InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
CH$LINK: CAS 67-73-2
CH$LINK: CHEBI 31623
CH$LINK: KEGG D01825
CH$LINK: PUBCHEM CID:6215
CH$LINK: INCHIKEY FEBLZLNTKCEFIT-VSXGLTOVSA-N
CH$LINK: CHEMSPIDER 5980
CH$LINK: COMPTOX DTXSID0040674

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 8.735 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$FOCUSED_ION: BASE_PEAK 435.2174
MS$FOCUSED_ION: PRECURSOR_M/Z 453.2083
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$SPLASH: splash10-0udi-0001900000-071e2b192c352b2c953a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0634 C8H9O+ 2 121.0648 -11.25
  223.1107 C16H15O+ 3 223.1117 -4.47
  253.1215 C17H17O2+ 3 253.1223 -3.24
  277.1225 C19H17O2+ 3 277.1223 0.83
  279.1367 C19H19O2+ 3 279.138 -4.6
  291.1373 C20H19O2+ 3 291.138 -2.4
  309.1474 C20H21O3+ 4 309.1485 -3.5
  319.1326 C21H19O3+ 4 319.1329 -1
  329.1536 C23H21O2+ 3 329.1536 -0.04
  337.1422 C18H22FO5+ 4 337.1446 -7.09
  338.148 C17[13]CH22FO5+ 1 338.1485 -1.48
  339.1382 C24H19O2+ 3 339.138 0.86
  355.1528 C21H23O5+ 3 355.154 -3.5
  356.1577 C20[13]CH23O5+ 1 356.1579 -0.49
  357.1492 C24H21O3+ 3 357.1485 1.99
  358.1528 C23[13]CH21O3+ 1 358.1524 1.13
  359.1471 C20H23O6+ 3 359.1489 -4.94
  375.1598 C24H23O4+ 3 375.1591 1.85
  376.1613 C23[13]CH23O4+ 1 376.163 -4.59
  377.1564 C21H23F2O4+ 2 377.1559 1.24
  393.2065 C22H30FO5+ 2 393.2072 -1.64
  394.2095 C21[13]CH30FO5+ 1 394.2111 -4.04
  413.196 C24H29O6+ 1 413.1959 0.23
  414.1978 C23[13]CH29O6+ 1 414.1998 -4.85
  415.1924 C21H29F2O6+ 2 415.1927 -0.68
  416.1974 C20[13]CH29F2O6+ 1 416.1966 1.89
  433.2016 C24H30FO6+ 1 433.2021 -1.05
  434.2051 C23[13]CH30FO6+ 1 434.206 -2.13
  435.2046 C24H29F2O5+ 1 435.1978 15.69
  453.2082 C24H31F2O6+ 1 453.2083 -0.3
  454.2115 C23[13]CH31F2O6+ 1 454.2122 -1.62
  455.2136 C22[13]C2H31F2O6+ 1 455.2156 -4.35
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  121.0634 2716 6
  223.1107 3652 8
  253.1215 3500 8
  277.1225 3156 7
  279.1367 2888 6
  291.1373 3612 8
  309.1474 4744 11
  319.1326 8192 19
  329.1536 2504 5
  337.1422 22932 53
  338.148 4848 11
  339.1382 4844 11
  355.1528 10484 24
  356.1577 2748 6
  357.1492 11228 26
  358.1528 2520 5
  359.1471 2296 5
  375.1598 11640 27
  376.1613 3188 7
  377.1564 4572 10
  393.2065 27368 63
  394.2095 7656 17
  413.196 44092 102
  414.1978 10604 24
  415.1924 12244 28
  416.1974 2692 6
  433.2016 92484 215
  434.2051 25028 58
  435.2046 5748 13
  453.2082 428680 999
  454.2115 96284 224
  455.2136 13216 30
//