ACCESSION: MSBNK-Waters-WA002338
RECORD_TITLE: Prednisolone; 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$NAME: Prednisolone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.19367
CH$SMILES: OCC(=O)C(O)(C4)C(C)(C3)C([H])(C4)C([H])(C1)C([H])(C(O)3)C(C)(C=2)C(=CC(=O)C2)C1
CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 50-24-8
CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N
CH$LINK: COMPTOX DTXSID9021184

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 13.850 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$SPLASH: splash10-00dj-0941000000-cc111ac624a9aa5556f9
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  100 380 380
  101 39 39
  105 125 125
  107 153 153
  109 71 71
  113 16 16
  115 16 16
  117 98 98
  119 110 110
  121 580 580
  122 12 12
  123 67 67
  125 31 31
  129 20 20
  131 86 86
  133 176 176
  135 215 215
  136 24 24
  137 20 20
  139 16 16
  141 16 16
  143 67 67
  144 12 12
  145 118 118
  147 999 999
  148 59 59
  149 47 47
  151 43 43
  155 24 24
  157 94 94
  158 24 24
  159 153 153
  161 153 153
  162 31 31
  163 47 47
  165 27 27
  169 20 20
  171 517 517
  172 24 24
  173 443 443
  174 39 39
  175 47 47
  177 12 12
  179 12 12
  181 20 20
  183 43 43
  185 118 118
  187 78 78
  189 24 24
  190 16 16
  191 12 12
  193 20 20
  195 51 51
  197 94 94
  198 20 20
  199 74 74
  201 55 55
  203 16 16
  205 12 12
  207 20 20
  208 16 16
  209 86 86
  211 102 102
  212 12 12
  213 98 98
  217 39 39
  219 12 12
  221 78 78
  223 259 259
  224 35 35
  225 106 106
  226 20 20
  227 27 27
  229 12 12
  231 12 12
  233 16 16
  234 20 20
  235 47 47
  237 153 153
  239 149 149
  240 31 31
  241 59 59
  247 55 55
  249 98 98
  250 31 31
  251 94 94
  252 27 27
  253 16 16
  261 43 43
  263 59 59
  264 20 20
  265 309 309
  266 235 235
  267 149 149
  268 20 20
  274 35 35
  275 12 12
  277 47 47
  278 16 16
  279 118 118
  280 16 16
  283 39 39
  285 20 20
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  290 16 16
  293 16 16
  295 35 35
  297 24 24
  307 125 125
  308 20 20
  311 20 20
  325 106 106
  326 31 31
  329 31 31
  343 184 184
  344 16 16
  347 16 16
  361 133 133
  362 24 24
  367 16 16
  378 59 59
  383 59 59
  384 31 31
  385 24 24
  389 35 35
//