ACCESSION: MSBNK-Waters-WA002337
RECORD_TITLE: Prednisolone; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-00dj-0920000000-8df2b95eb0530e577c3d
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  100 247 247
  103 16 16
  105 259 259
  107 266 266
  109 157 157
  111 39 39
  112 12 12
  115 47 47
  117 110 110
  118 16 16
  119 282 282
  121 991 991
  122 43 43
  123 78 78
  125 27 27
  128 67 67
  129 74 74
  130 43 43
  131 212 212
  132 67 67
  133 204 204
  134 12 12
  135 243 243
  136 24 24
  137 24 24
  141 35 35
  142 20 20
  143 161 161
  144 74 74
  145 302 302
  147 999 999
  148 90 90
  149 43 43
  151 12 12
  153 20 20
  154 12 12
  155 78 78
  157 157 157
  158 86 86
  159 227 227
  160 31 31
  161 106 106
  162 24 24
  163 39 39
  165 20 20
  166 12 12
  167 31 31
  169 82 82
  170 16 16
  171 572 572
  172 71 71
  173 458 458
  174 39 39
  175 55 55
  179 27 27
  180 31 31
  181 59 59
  183 67 67
  184 24 24
  185 125 125
  186 20 20
  187 51 51
  189 12 12
  190 12 12
  191 12 12
  192 20 20
  193 27 27
  195 78 78
  196 35 35
  197 114 114
  198 43 43
  199 82 82
  200 16 16
  201 24 24
  203 20 20
  205 51 51
  206 12 12
  207 39 39
  208 71 71
  209 129 129
  210 55 55
  211 125 125
  212 20 20
  213 55 55
  216 16 16
  217 16 16
  218 12 12
  219 24 24
  220 16 16
  221 63 63
  222 16 16
  223 208 208
  224 47 47
  225 67 67
  226 12 12
  227 20 20
  231 12 12
  233 16 16
  234 35 35
  235 24 24
  236 16 16
  237 125 125
  238 35 35
  239 90 90
  240 16 16
  241 20 20
  245 16 16
  247 31 31
  248 20 20
  249 78 78
  251 153 153
  252 27 27
  253 12 12
  259 16 16
  260 12 12
  261 20 20
  263 27 27
  265 149 149
  266 129 129
  267 67 67
  274 20 20
  277 16 16
  279 51 51
  283 12 12
  289 39 39
  307 39 39
  325 20 20
  329 12 12
  343 59 59
  347 16 16
  361 121 121
  362 16 16
  369 12 12
  378 47 47
  383 102 102
  384 31 31
  385 12 12
  389 31 31
//