ACCESSION: MSBNK-Waters-WA002458
RECORD_TITLE: Prednisone; 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$NAME: Prednisone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₆O₅
CH$EXACT_MASS: 358.17802
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/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 53-03-2
CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N
CH$LINK: COMPTOX DTXSID4021185

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 14.010 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$SPLASH: splash10-0a4i-0129000000-18ec551f053fb5454fa2
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  101 16 16
  135 16 16
  137 27 27
  147 78 78
  153 16 16
  159 20 20
  161 67 67
  171 24 24
  173 16 16
  181 27 27
  183 20 20
  187 20 20
  197 16 16
  199 16 16
  213 39 39
  223 12 12
  237 55 55
  239 35 35
  253 39 39
  255 27 27
  261 31 31
  263 43 43
  265 86 86
  267 78 78
  268 12 12
  277 39 39
  279 12 12
  281 43 43
  283 39 39
  287 24 24
  293 16 16
  295 98 98
  296 20 20
  297 16 16
  299 20 20
  305 67 67
  306 12 12
  311 24 24
  313 102 102
  314 16 16
  323 145 145
  324 31 31
  341 423 423
  342 86 86
  343 12 12
  359 999 999
  360 200 200
  361 35 35
  376 270 270
  377 63 63
  381 106 106
  382 20 20
  397 129 129
  398 24 24
  399 12 12
  400 35 35
  404 12 12
//