ACCESSION: MSBNK-Univ_Connecticut-CO000362
RECORD_TITLE: Prednisolone_Tebutate; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 459.27478
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-054y-2396500000-3be0a7bf5a14abdef6cb
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  57.0696 455.229 45
  71.0847 582.783 58
  85.0634 175.018 17
  99.081 4977.132 497
  101.0604 114.443 11
  107.0842 128.468 13
  119.0857 119.423 12
  121.0663 209.676 21
  135.0838 340.38 34
  147.0812 2663.889 266
  149.0972 154.589 15
  157.0872 680.557 68
  159.0827 128.773 13
  161.0927 506.962 51
  163.0751 118.203 12
  165.0928 335.603 34
  171.0816 702.104 70
  173.0974 698.75 70
  185.0969 226.039 23
  187.108 120.439 12
  191.1095 103.161 10
  197.0971 309.889 31
  199.1133 428.804 43
  209.0929 153.979 15
  211.1088 330.928 33
  213.1278 214.961 21
  221.1005 176.034 18
  223.1094 1153.573 115
  225.1269 407.867 41
  227.1404 233.154 23
  235.1138 237.118 24
  237.1249 1959.549 196
  239.1418 1401.565 140
  247.1158 226.649 23
  249.1283 366.501 37
  251.1423 197.175 20
  253.1269 143.104 14
  261.1266 303.791 30
  263.1447 1054.985 105
  265.1563 2300.03 230
  267.1681 291.9 29
  274.1393 184.368 18
  277.1572 199.004 20
  279.1708 2703.527 270
  281.151 188.739 19
  283.1661 168.411 17
  285.1894 142.799 14
  289.1578 4230.105 423
  295.1641 287.224 29
  297.1797 402.785 40
  307.1668 7087.102 708
  313.1747 130.806 13
  325.1781 6242.504 624
  343.1893 859.64 86
  405.244 742.555 74
  423.2532 1074.296 107
  441.2615 10000 999
//