ACCESSION: MSBNK-Waters-WA000574
RECORD_TITLE: Dexamethasone; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Dexamethasone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₉FO₅
CH$EXACT_MASS: 392.19990
CH$SMILES: OCC(=O)C(O)(C(C)4)C(C)(C3)C([H])(C4)C([H])(C1)C(F)(C(O)3)C(C)(C=2)C(=CC(=O)C2)C1
CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
CH$LINK: CAS 50-02-2
CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N
CH$LINK: COMPTOX DTXSID3020384

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 14.890 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-05g1-0940000000-1ac05cd6587389174368
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
  100 188 188
  101 110 110
  105 176 176
  106 16 16
  107 325 325
  109 86 86
  110 55 55
  111 20 20
  114 20 20
  115 63 63
  117 35 35
  118 16 16
  119 329 329
  121 752 752
  122 43 43
  123 208 208
  125 78 78
  126 12 12
  127 8 8
  128 39 39
  129 35 35
  130 16 16
  131 196 196
  132 16 16
  133 274 274
  135 368 368
  136 35 35
  137 47 47
  138 24 24
  139 27 27
  141 43 43
  142 12 12
  143 121 121
  144 59 59
  145 215 215
  147 999 999
  148 55 55
  149 133 133
  150 12 12
  151 31 31
  153 47 47
  154 12 12
  155 31 31
  156 20 20
  157 43 43
  158 55 55
  159 349 349
  160 78 78
  161 223 223
  162 8 8
  163 47 47
  165 43 43
  167 59 59
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  170 20 20
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  172 71 71
  173 180 180
  174 8 8
  175 27 27
  177 47 47
  178 16 16
  179 43 43
  180 47 47
  181 31 31
  182 12 12
  183 51 51
  185 176 176
  186 16 16
  187 172 172
  189 51 51
  191 31 31
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  196 31 31
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  264 24 24
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  283 12 12
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  342 8 8
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  357 8 8
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  374 8 8
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  415 78 78
  416 31 31
  431 290 290
  432 35 35
  433 35 35
//