MassBank Record: MSBNK-Univ_Connecticut-CO000361
ACCESSION: MSBNK-Univ_Connecticut-CO000361
RECORD_TITLE: Prednisolone_Tebutate; 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$NAME: Prednisolone_Tebutate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C27H38O6
CH$EXACT_MASS: 458.26684
CH$SMILES: [H]C([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])C(=O)C(O[H])(C4([H])[H])C(C([H])([H])[H])(C3([H])[H])C(C([H])([H])4)([H])C([H])(C([H])(C3([H])O[H])1)C(C(C(=C([H])2)C1(C([H])=C(C2=O)[H])C([H])([H])[H])([H])[H])([H])[H])=O
CH$IUPAC: InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3
CH$LINK: PUBCHEM
CID:4898
CH$LINK: INCHIKEY
HUMXXHTVHHLNRO-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$FOCUSED_ION: PRECURSOR_M/Z 459.27478
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4l-0001900000-24cefbe21fe0c32484ef
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
99.0801 101.217 10
279.1704 228.949 23
289.1608 237.055 24
307.1671 989.608 99
325.1786 1965.855 196
405.2417 101.722 10
423.2524 916.568 92
441.2622 7348.575 734
459.2719 10000 999
//