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MassBank Record: CO000006

6a_Methylprednisolone; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000006
RECORD_TITLE: 6a_Methylprednisolone; 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$NAME: 6a_Methylprednisolone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H30O5
CH$EXACT_MASS: 374.20932
CH$SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])=2)(C([H])([H])[H])C(=C([H])C(=O)C([H])2)C([H])(C([H])([H])[H])1
CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3
CH$LINK: PUBCHEM CID:4159
CH$LINK: INCHIKEY VHRSUDSXCMQTMA-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$FOCUSED_ION: PRECURSOR_M/Z 375.21726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-056r-0009000000-3fc02275690aa0468a41
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  135.0804 153.615 15
  161.0958 296.149 30
  185.0961 123.649 12
  187.1111 146.351 15
  251.1418 179.595 18
  253.1579 319.966 32
  277.1572 146.284 15
  279.1711 376.351 38
  281.1871 121.791 12
  293.166 596.284 60
  297.1746 208.277 21
  303.1726 392.23 39
  309.1852 146.419 15
  311.1982 117.027 12
  321.1842 1417.23 142
  339.1953 3594.595 359
  357.2061 9125 912
  375.2159 10000 999
//

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