ACCESSION: MSBNK-Univ_Connecticut-CO000356
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Prednisolone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.19367
CH$SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])=2)(C([H])([H])[H])C(=C([H])C(=O)C([H])2)C([H])([H])1
CH$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
CH$LINK: PUBCHEM CID:4894
CH$LINK: INCHIKEY OIGNJSKKLXVSLS-UHFFFAOYSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 361.20161
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01ox-0019000000-5cc482e3ad958dc5d954
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  147.0813 666.667 67
  171.0813 144.745 14
  173.0975 229.229 23
  223.1129 176.274 18
  237.1281 100.271 10
  239.1426 118.854 12
  263.1434 134.19 13
  265.1588 423.049 42
  267.175 183.897 18
  277.1602 168.245 17
  279.1721 745.151 74
  283.1693 167.253 17
  289.1596 692.828 69
  295.1707 208.525 21
  297.1859 246.098 25
  307.1704 2210.194 221
  325.181 3609.382 361
  343.1921 10000 999
  361.2029 9449.707 944
//