ACCESSION: MSBNK-Athens_Univ-AU240001
RECORD_TITLE: Triamcinolone; 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 2400

CH$NAME: Triamcinolone
CH$NAME: (8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₇FO₆
CH$EXACT_MASS: 394.1791668
CH$SMILES: C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
CH$LINK: CAS 124-94-7
CH$LINK: CHEBI 9667
CH$LINK: KEGG D00385
CH$LINK: PUBCHEM CID:31307
CH$LINK: INCHIKEY GFNANZIMVAIWHM-OBYCQNJPSA-N
CH$LINK: CHEMSPIDER 29046
CH$LINK: COMPTOX DTXSID1040742

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 6.376 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$FOCUSED_ION: BASE_PEAK 395.186
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1864
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$SPLASH: splash10-004j-0019000000-e11486d93eca6c39da37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  147.0798 C10H11O+ 2 147.0804 -4.55
  173.0929 C12H13O+ 2 173.0961 -18.28
  175.0738 C11H11O2+ 2 175.0754 -8.85
  185.0953 C13H13O+ 2 185.0961 -4.23
  187.074 C12H11O2+ 2 187.0754 -7.16
  211.1105 C15H15O+ 2 211.1117 -5.94
  213.1277 C15H17O+ 2 213.1274 1.27
  223.1115 C16H15O+ 2 223.1117 -0.87
  224.1171 C16H16O+ 2 224.1196 -10.94
  225.1258 C16H17O+ 2 225.1274 -7.27
  226.1304 C16H18O+ 1 226.1352 -21.2
  237.1279 C17H17O+ 3 237.1274 2.16
  238.1294 C16[13]CH17O+ 1 238.1313 -7.95
  253.1229 C17H17O2+ 2 253.1223 2.17
  253.1581 C18H21O+ 2 253.1587 -2.17
  255.1398 C14H20FO3+ 2 255.1391 2.84
  261.1274 C19H17O+ 3 261.1274 -0.09
  263.1407 C19H19O+ 2 263.143 -8.99
  275.1407 C20H19O+ 2 275.143 -8.55
  279.1373 C19H19O2+ 2 279.138 -2.51
  281.1524 C19H21O2+ 2 281.1536 -4.34
  293.1522 C20H21O2+ 2 293.1536 -4.76
  294.1553 C19[13]CH21O2+ 1 294.1575 -7.63
  295.1312 C19H19O3+ 2 295.1329 -5.66
  297.1496 C16H22FO4+ 2 297.1497 -0.31
  303.1373 C21H19O2+ 2 303.138 -2.26
  309.148 C20H21O3+ 2 309.1485 -1.76
  311.163 C20H23O3+ 2 311.1642 -3.61
  312.1679 C19[13]CH23O3+ 1 312.1681 -0.69
  321.1475 C21H21O3+ 2 321.1485 -3.2
  322.1524 C20[13]CH21O3+ 1 322.1524 0.05
  327.157 C20H23O4+ 2 327.1591 -6.53
  329.1747 C20H25O4+ 2 329.1747 -0.08
  339.1589 C21H23O4+ 2 339.1591 -0.6
  340.1631 C20[13]CH23O4+ 1 340.163 0.39
  341.1556 C21H22FO3+ 1 341.1547 2.39
  345.1692 C20H25O5+ 2 345.1697 -1.26
  357.1692 C21H25O5+ 2 357.1697 -1.26
  358.1728 C20[13]CH25O5+ 1 358.1736 -2.02
  359.1727 C21H24FO4+ 1 359.1653 20.62
  375.18 C21H27O6+ 1 375.1802 -0.44
  376.1825 C20[13]CH27O6+ 1 376.1841 -4.26
  377.1826 C19[13]C2H27O6+ 1 377.1875 -12.93
  395.187 C21H28FO6+ 1 395.1864 1.45
  396.1887 C20[13]CH28FO6+ 1 396.1903 -4.23
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  147.0798 504 17
  173.0929 316 11
  175.0738 320 11
  185.0953 556 19
  187.074 412 14
  211.1105 408 14
  213.1277 480 17
  223.1115 1064 37
  224.1171 340 12
  225.1258 2608 93
  226.1304 856 30
  237.1279 1056 37
  238.1294 332 11
  253.1229 332 11
  253.1581 472 16
  255.1398 300 10
  261.1274 504 17
  263.1407 788 28
  275.1407 868 30
  279.1373 708 25
  281.1524 604 21
  293.1522 1232 43
  294.1553 408 14
  295.1312 408 14
  297.1496 396 14
  303.1373 888 31
  309.148 792 28
  311.163 1716 61
  312.1679 488 17
  321.1475 3244 115
  322.1524 812 28
  327.157 724 25
  329.1747 528 18
  339.1589 5512 196
  340.1631 1496 53
  341.1556 756 26
  345.1692 488 17
  357.1692 13492 481
  358.1728 2912 103
  359.1727 800 28
  375.18 28008 999
  376.1825 7916 282
  377.1826 992 35
  395.187 24320 867
  396.1887 6820 243
//