ACCESSION: MSBNK-Waters-WA002340
RECORD_TITLE: Prednisolone; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-0403-0119000000-bad3e1253415465d29f5
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  108 16 16
  111 12 12
  115 12 12
  118 16 16
  127 12 12
  135 12 12
  147 204 204
  148 35 35
  150 16 16
  161 16 16
  163 27 27
  165 12 12
  171 27 27
  173 86 86
  175 149 149
  179 16 16
  183 12 12
  185 12 12
  193 12 12
  213 16 16
  217 16 16
  223 27 27
  225 16 16
  227 20 20
  233 67 67
  235 16 16
  237 12 12
  239 43 43
  249 16 16
  251 20 20
  263 16 16
  265 161 161
  266 20 20
  267 39 39
  277 20 20
  279 137 137
  280 12 12
  283 106 106
  284 16 16
  285 16 16
  289 98 98
  293 16 16
  295 31 31
  297 47 47
  307 255 255
  308 31 31
  311 106 106
  313 20 20
  325 396 396
  326 71 71
  327 20 20
  329 243 243
  330 35 35
  343 940 940
  344 176 176
  345 16 16
  347 219 219
  348 24 24
  361 999 999
  362 212 212
  363 16 16
  364 16 16
  367 658 658
  368 90 90
  369 16 16
  378 71 71
  379 20 20
  383 12 12
  384 55 55
  385 27 27
  389 47 47
//