ACCESSION: MSBNK-Waters-WA002339
RECORD_TITLE: Prednisolone; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-01bd-0986000000-6a1abecfba1d3ee5f13c
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  100 43 43
  101 12 12
  103 35 35
  105 27 27
  107 94 94
  109 63 63
  111 31 31
  114 31 31
  115 43 43
  117 686 686
  119 90 90
  121 333 333
  122 12 12
  123 31 31
  125 71 71
  127 31 31
  130 16 16
  131 39 39
  133 106 106
  135 219 219
  136 20 20
  139 39 39
  141 12 12
  143 20 20
  144 12 12
  145 59 59
  147 999 999
  148 90 90
  149 67 67
  151 31 31
  154 12 12
  157 43 43
  158 74 74
  159 82 82
  160 16 16
  161 129 129
  163 71 71
  165 59 59
  169 35 35
  171 498 498
  172 16 16
  173 462 462
  175 215 215
  176 16 16
  179 24 24
  181 20 20
  183 43 43
  185 102 102
  187 82 82
  189 16 16
  191 16 16
  195 43 43
  197 102 102
  198 12 12
  199 86 86
  201 39 39
  203 39 39
  205 12 12
  208 16 16
  209 55 55
  211 94 94
  212 24 24
  213 82 82
  215 16 16
  217 114 114
  218 16 16
  219 16 16
  221 47 47
  222 12 12
  223 309 309
  224 20 20
  225 129 129
  226 35 35
  227 51 51
  229 43 43
  231 31 31
  233 55 55
  235 63 63
  236 12 12
  237 204 204
  238 12 12
  239 294 294
  240 27 27
  241 90 90
  243 20 20
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  248 27 27
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  251 121 121
  252 20 20
  253 24 24
  255 35 35
  261 63 63
  263 118 118
  265 713 713
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  268 35 35
  269 24 24
  271 24 24
  273 12 12
  274 20 20
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  278 12 12
  279 329 329
  280 59 59
  281 20 20
  283 129 129
  284 27 27
  285 59 59
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  290 39 39
  293 74 74
  294 12 12
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  296 12 12
  297 55 55
  307 533 533
  308 55 55
  311 125 125
  312 20 20
  313 43 43
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  325 576 576
  326 86 86
  329 200 200
  330 24 24
  343 932 932
  344 145 145
  345 12 12
  347 59 59
  361 564 564
  362 94 94
  363 12 12
  364 16 16
  367 94 94
  368 27 27
  378 114 114
  379 12 12
  383 63 63
  384 47 47
  385 31 31
  389 71 71
  390 12 12
//