ACCESSION: MSBNK-Athens_Univ-AU203202
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2032

CH$NAME: Betamethasone 21-Acetate
CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₃₁FO₆
CH$EXACT_MASS: 434.2104669
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O
CH$IUPAC: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
CH$LINK: CAS 987-24-6
CH$LINK: CHEBI 31275
CH$LINK: KEGG D01402
CH$LINK: PUBCHEM CID:443967
CH$LINK: INCHIKEY AKUJBENLRBOFTD-QZIXMDIESA-N
CH$LINK: CHEMSPIDER 392014
CH$LINK: COMPTOX DTXSID8022668

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.1 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$FOCUSED_ION: BASE_PEAK 404.2064
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-05pa-0379000000-93622fe0fc7d428cb00f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0999 C10H13+ 2 133.1012 -9.49
  135.0795 C9H11O+ 2 135.0804 -6.97
  147.0803 C10H11O+ 2 147.0804 -0.96
  153.0896 C9H13O2+ 2 153.091 -9.42
  159.0802 C11H11O+ 2 159.0804 -1.5
  161.0939 C11H13O+ 1 161.0961 -13.78
  167.1057 C10H15O2+ 2 167.1067 -5.45
  171.0787 C12H11O+ 2 171.0804 -10.14
  173.0951 C12H13O+ 2 173.0961 -5.62
  177.0907 C11H13O2+ 2 177.091 -1.66
  185.0965 C13H13O+ 2 185.0961 2.13
  187.0735 C12H11O2+ 2 187.0754 -10.15
  187.112 C13H15O+ 2 187.1117 1.13
  211.1095 C15H15O+ 2 211.1117 -10.51
  215.1056 C14H15O2+ 2 215.1067 -4.87
  225.1263 C16H17O+ 2 225.1274 -4.64
  227.142 C16H19O+ 2 227.143 -4.4
  228.1456 C11H20N2O3+ 3 228.1468 -5.28
  235.1067 C12H15N2O3+ 3 235.1077 -4.47
  237.1254 C17H17O+ 2 237.1274 -8.23
  239.1454 C14H20FO2+ 3 239.1442 4.97
  253.1626 C11H25O6+ 3 253.1646 -7.68
  263.1425 C19H19O+ 2 263.143 -2.13
  275.1413 C20H19O+ 2 275.143 -6.25
  276.1484 C20H20O+ 2 276.1509 -8.99
  277.1608 C17H22FO2+ 3 277.1598 3.31
  278.1657 C20H22O+ 2 278.1665 -3.03
  279.1732 C20H23O+ 2 279.1743 -3.94
  280.1752 C12H26NO6+ 4 280.1755 -0.94
  281.1919 C17H26FO2+ 3 281.1911 2.67
  291.1745 C21H23O+ 3 291.1743 0.69
  292.1748 C13H26NO6+ 5 292.1755 -2.32
  295.1676 C20H23O2+ 2 295.1693 -5.68
  301.1584 C22H21O+ 2 301.1587 -0.95
  307.164 C21H23O2+ 1 307.1693 -16.97
  309.1842 C21H25O2+ 2 309.1849 -2.18
  310.1913 C21H26O2+ 2 310.1927 -4.51
  319.169 C22H23O2+ 2 319.1693 -0.77
  320.1742 C22H24O2+ 2 320.1771 -8.98
  327.1946 C21H27O3+ 2 327.1955 -2.72
  337.179 C22H25O3+ 2 337.1798 -2.47
  338.1831 C22H26O3+ 2 338.1876 -13.49
  353.178 C19H26FO5+ 2 353.1759 5.97
  355.1903 C22H27O4+ 2 355.1904 -0.34
  356.1906 C21H25FN2O2+ 6 356.1895 3.18
  379.1917 C21H28FO5+ 2 379.1915 0.36
  397.2007 C24H29O5+ 2 397.201 -0.65
  398.2049 C24H30O5+ 2 398.2088 -9.61
  415.2116 C24H31O6+ 1 415.2115 0.3
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  133.0999 348 116
  135.0795 440 147
  147.0803 1292 434
  153.0896 416 139
  159.0802 440 147
  161.0939 364 122
  167.1057 304 102
  171.0787 408 137
  173.0951 476 160
  177.0907 588 197
  185.0965 556 186
  187.0735 452 151
  187.112 360 121
  211.1095 528 177
  215.1056 448 150
  225.1263 344 115
  227.142 620 208
  228.1456 312 104
  235.1067 332 111
  237.1254 1420 477
  239.1454 472 158
  253.1626 392 131
  263.1425 336 112
  275.1413 384 129
  276.1484 436 146
  277.1608 1052 353
  278.1657 348 116
  279.1732 2456 825
  280.1752 660 221
  281.1919 456 153
  291.1745 1772 595
  292.1748 424 142
  295.1676 456 153
  301.1584 1048 352
  307.164 376 126
  309.1842 1792 602
  310.1913 360 121
  319.169 2972 999
  320.1742 652 219
  327.1946 616 207
  337.179 2232 750
  338.1831 556 186
  353.178 456 153
  355.1903 1480 497
  356.1906 424 142
  379.1917 928 311
  397.2007 2284 767
  398.2049 760 255
  415.2116 608 204
//