ACCESSION: MSBNK-Athens_Univ-AU203203
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 150.1115
MS$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$SPLASH: splash10-002s-0592000000-78b1f3352cb359ba0c03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0636 C8H9O+ 2 121.0648 -9.7
  123.0797 C8H11O+ 2 123.0804 -6.28
  133.0626 C9H9O+ 1 133.0648 -16.22
  135.0802 C9H11O+ 2 135.0804 -2.1
  147.0797 C10H11O+ 2 147.0804 -4.8
  148.0819 C5H12N2O3+ 1 148.0842 -15.82
  149.0939 C10H13O+ 1 149.0961 -14.45
  151.074 C9H11O2+ 2 151.0754 -8.66
  153.0901 C9H13O2+ 2 153.091 -5.94
  159.0799 C11H11O+ 2 159.0804 -3.19
  161.0959 C11H13O+ 2 161.0961 -0.99
  167.1039 C10H15O2+ 1 167.1067 -16.71
  171.0795 C12H11O+ 2 171.0804 -5.23
  173.0948 C12H13O+ 2 173.0961 -7.17
  177.0887 C11H13O2+ 2 177.091 -13.11
  185.0964 C13H13O+ 2 185.0961 1.8
  187.0756 C12H11O2+ 2 187.0754 1.16
  187.1113 C13H15O+ 2 187.1117 -2.14
  197.0945 C14H13O+ 2 197.0961 -8.27
  199.1113 C14H15O+ 2 199.1117 -2.38
  211.1109 C15H15O+ 2 211.1117 -4.15
  212.1149 C10H16N2O3+ 3 212.1155 -3.22
  213.126 C15H17O+ 2 213.1274 -6.71
  215.106 C14H15O2+ 2 215.1067 -3.11
  221.0953 C16H13O+ 2 221.0961 -3.69
  222.1013 C16H14O+ 2 222.1039 -11.93
  223.1108 C16H15O+ 2 223.1117 -4.1
  225.1265 C16H17O+ 2 225.1274 -4.12
  227.1408 C16H19O+ 2 227.143 -10.02
  235.1109 C17H15O+ 2 235.1117 -3.4
  237.1268 C17H17O+ 2 237.1274 -2.4
  238.1289 C9H20NO6+ 3 238.1285 1.73
  239.1051 C16H15O2+ 2 239.1067 -6.41
  239.1422 C17H19O+ 2 239.143 -3.68
  241.124 C13H18FO3+ 2 241.1234 2.47
  245.1404 C9H22FO6+ 2 245.1395 3.8
  249.1295 C15H18FO2+ 3 249.1285 3.74
  251.1416 C18H19O+ 2 251.143 -5.72
  253.1222 C17H17O2+ 2 253.1223 -0.38
  253.1589 C18H21O+ 2 253.1587 0.99
  255.1369 C17H19O2+ 2 255.138 -4.11
  261.1261 C19H17O+ 2 261.1274 -4.97
  262.1335 C19H18O+ 2 262.1352 -6.38
  263.1413 C19H19O+ 2 263.143 -6.56
  267.1389 C15H20FO3+ 2 267.1391 -0.69
  275.143 C20H19O+ 2 275.143 0
  276.1488 C20H20O+ 2 276.1509 -7.43
  277.1568 C20H21O+ 2 277.1587 -7
  278.1649 C20H22O+ 2 278.1665 -5.75
  279.1734 C20H23O+ 2 279.1743 -3.49
  280.1774 C20H24O+ 1 280.1822 -17.19
  281.1834 C12H27NO6+ 4 281.1833 0.47
  291.1741 C21H23O+ 2 291.1743 -0.74
  292.177 C21H24O+ 1 292.1822 -17.78
  295.1693 C20H23O2+ 2 295.1693 0.16
  301.1564 C22H21O+ 2 301.1587 -7.51
  307.1684 C21H23O2+ 2 307.1693 -2.76
  309.1841 C21H25O2+ 2 309.1849 -2.52
  311.1641 C20H23O3+ 2 311.1642 -0.26
  319.1695 C22H23O2+ 2 319.1693 0.79
  320.1719 C22H24O2+ 2 320.1771 -16.21
  337.1779 C22H25O3+ 2 337.1798 -5.6
  338.1855 C22H26O3+ 2 338.1876 -6.37
  397.1988 C24H29O5+ 2 397.201 -5.37
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  121.0636 492 164
  123.0797 336 112
  133.0626 328 109
  135.0802 668 223
  147.0797 2984 999
  148.0819 340 113
  149.0939 756 253
  151.074 356 119
  153.0901 624 208
  159.0799 980 328
  161.0959 968 324
  167.1039 380 127
  171.0795 1136 380
  173.0948 1176 393
  177.0887 416 139
  185.0964 1140 381
  187.0756 492 164
  187.1113 396 132
  197.0945 360 120
  199.1113 420 140
  211.1109 1064 356
  212.1149 392 131
  213.126 588 196
  215.106 400 133
  221.0953 344 115
  222.1013 392 131
  223.1108 812 271
  225.1265 576 192
  227.1408 820 274
  235.1109 616 206
  237.1268 1984 664
  238.1289 564 188
  239.1051 300 100
  239.1422 844 282
  241.124 328 109
  245.1404 336 112
  249.1295 320 107
  251.1416 384 128
  253.1222 496 166
  253.1589 520 174
  255.1369 560 187
  261.1261 316 105
  262.1335 308 103
  263.1413 1132 378
  267.1389 344 115
  275.143 444 148
  276.1488 636 212
  277.1568 1108 370
  278.1649 600 200
  279.1734 2376 795
  280.1774 336 112
  281.1834 332 111
  291.1741 2240 749
  292.177 628 210
  295.1693 600 200
  301.1564 868 290
  307.1684 404 135
  309.1841 620 207
  311.1641 308 103
  319.1695 1172 392
  320.1719 480 160
  337.1779 1532 512
  338.1855 420 140
  397.1988 328 109
//