ACCESSION: MSBNK-Waters-WA001163
RECORD_TITLE: Betamethasone; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Betamethasone
CH$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-/m0/s1
CH$LINK: CAS 378-44-9
CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N
CH$LINK: COMPTOX DTXSID3022667

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 14.800 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 60 V

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

PK$SPLASH: splash10-05ia-0962100000-9339da322104f71abd19
PK$NUM_PEAK: 184
PK$PEAK: m/z int. rel.int.
  100 102 102
  101 16 16
  105 114 114
  107 239 239
  108 16 16
  109 337 337
  111 16 16
  112 16 16
  115 59 59
  117 176 176
  118 55 55
  119 219 219
  121 615 615
  122 20 20
  123 200 200
  125 145 145
  126 47 47
  127 12 12
  128 27 27
  129 16 16
  131 137 137
  133 161 161
  135 419 419
  136 12 12
  137 106 106
  138 16 16
  139 16 16
  141 51 51
  143 43 43
  145 133 133
  147 999 999
  148 71 71
  149 153 153
  151 110 110
  153 172 172
  154 16 16
  155 35 35
  157 78 78
  158 8 8
  159 243 243
  160 12 12
  161 255 255
  162 39 39
  163 47 47
  164 16 16
  165 27 27
  166 24 24
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  171 392 392
  172 51 51
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  175 125 125
  177 74 74
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  188 16 16
  189 43 43
  191 27 27
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  195 74 74
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  198 20 20
  199 71 71
  200 8 8
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  203 39 39
  205 12 12
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  210 12 12
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  212 20 20
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  215 125 125
  216 39 39
  219 51 51
  221 47 47
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  224 35 35
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  236 12 12
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  293 24 24
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  296 20 20
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  320 31 31
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  374 55 55
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  442 20 20
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  457 20 20
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  464 27 27
  465 8 8
  472 12 12
//