ACCESSION: MSBNK-Univ_Connecticut-CO000363
RECORD_TITLE: Prednisolone_Tebutate; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0072-4790000000-78cbdd9d9578ee9c92d9
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  57.0693 3498.071 349
  71.086 3464.32 346
  81.0731 190.453 19
  85.0644 103.568 10
  93.0717 157.883 16
  95.0882 154.629 15
  97.0664 130.955 13
  99.0817 10000 999
  101.0633 101.35 10
  105.066 157.57 16
  107.0906 283.992 28
  109.0634 130.207 13
  109.1046 136.861 14
  119.0891 468.901 47
  121.0671 1321.119 132
  121.1044 103.881 10
  125.06 207.883 21
  131.0896 256.75 26
  133.0679 649.47 65
  133.1017 333.896 33
  135.0815 1046.046 104
  137.0929 104.315 10
  139.0739 341.851 34
  143.0849 162.006 16
  145.0657 296.287 30
  145.104 259.402 26
  147.0813 6885.246 688
  149.0987 215.815 22
  151.0782 230.81 23
  157.0944 362.584 36
  159.0812 570.878 57
  161.0952 695.516 69
  163.0725 256.027 26
  165.0917 512.054 51
  169.0947 125.338 13
  171.0814 2516.876 251
  173.0965 2666.345 266
  175.118 119.624 12
  177.103 128.303 13
  179.0879 136.861 14
  181.1032 157.883 16
  185.0981 758.438 76
  187.11 519.286 52
  191.1066 320.878 32
  195.0789 251.446 25
  195.1202 195.082 19
  196.0838 102.821 10
  197.0963 891.514 89
  199.1188 722.035 72
  201.092 152.387 15
  207.1189 136.861 14
  209.0933 696.239 70
  210.1055 225.964 23
  211.1119 1234.812 123
  213.1233 383.317 38
  219.123 102.821 10
  221.0968 746.866 75
  222.1076 482.401 48
  223.1112 2796.528 279
  224.117 330.521 33
  225.1255 906.22 91
  226.1373 149.759 15
  227.1051 130.087 13
  227.1392 300.145 30
  233.135 111.186 11
  234.1028 121.962 12
  235.1083 493.009 49
  237.1262 3379.942 338
  239.1425 4144.166 414
  241.148 218.033 22
  245.1244 153.881 15
  247.1178 552.073 55
  248.1166 154.629 15
  249.1241 513.742 51
  250.1281 111.716 11
  251.1075 213.38 21
  251.1407 443.105 44
  259.113 125.338 13
  260.1204 400.434 40
  261.1261 503.134 50
  261.1634 153.351 15
  263.1473 877.29 88
  264.1507 223.939 22
  265.1144 181.991 18
  265.1603 2273.144 227
  266.1711 390.55 39
  267.1716 329.556 33
  274.1348 952.507 95
  276.1555 102.097 10
  277.1613 477.821 48
  279.1248 279.171 28
  279.1654 1916.345 191
  283.1657 114.151 11
  285.1812 360.656 36
  289.1587 3324.494 332
  295.1636 164.031 16
  297.1718 153.881 15
  307.171 2021.938 202
  325.1811 1283.269 128
  343.1854 129.46 13
  405.2397 668.274 67
  441.2631 716.008 72
//