ACCESSION: MSBNK-Univ_Connecticut-CO000357
RECORD_TITLE: Prednisolone; 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$NAME: Prednisolone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00fv-0792000000-1de85a9110e5b44c009e
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  81.0708 207.159 21
  83.0501 104.44 10
  85.0633 107.277 11
  93.0704 265.237 26
  95.0863 259.159 26
  97.065 212.561 21
  101.0604 220.328 22
  105.0711 223.029 22
  107.0867 517.474 52
  109.0613 125.578 13
  109.1012 353.368 35
  111.0806 200.574 20
  119.0856 480.669 48
  121.0652 2324.835 232
  121.1077 129.732 13
  123.0803 230.12 23
  125.0595 266.926 27
  131.0858 309.472 31
  133.0647 392.538 39
  133.1018 310.316 31
  135.0815 1450.279 145
  137.0957 236.029 24
  139.0764 386.966 39
  143.0832 194.834 19
  145.0605 169.678 17
  145.0991 458.889 46
  147.081 10000 999
  149.097 387.304 39
  151.0764 371.771 37
  153.0901 100.422 10
  155.0813 153.858 15
  157.097 339.524 34
  159.0818 839.439 84
  161.0963 1103.833 110
  163.0774 710.282 71
  165.092 778.491 78
  169.0947 118.774 12
  171.081 5053.183 505
  173.0968 4820.192 482
  175.1122 321.796 32
  177.098 235.354 24
  179.1065 183.015 18
  181.1027 140.284 14
  183.094 256.627 26
  185.0965 905.284 90
  187.1112 659.294 66
  189.1026 166.487 17
  191.1072 250.042 25
  195.0889 169.846 17
  197.0965 1130.846 113
  199.1118 1174.236 117
  201.1176 238.562 24
  205.1124 200.743 20
  208.0885 102.178 10
  209.0982 687.827 69
  211.1119 1121.898 112
  213.1219 901.232 90
  215.1085 145.332 15
  217.12 194.496 19
  219.1137 124.244 12
  221.098 677.359 68
  223.1119 3778.491 377
  224.1204 115.347 12
  225.1265 1209.016 121
  226.1344 199.899 20
  227.1417 537.397 54
  229.1204 164.292 16
  231.1036 139.997 14
  233.1047 182.678 18
  234.1039 130.863 13
  235.1136 571.501 57
  237.1272 2235.354 223
  239.1429 2388.992 239
  241.1572 758.737 76
  245.1162 130.407 13
  247.1136 750.127 75
  248.1202 180.483 18
  249.1296 1808.205 181
  251.1413 1193.314 119
  253.1432 196.86 20
  255.1392 204.964 20
  259.1249 166.689 17
  260.12 366.031 37
  261.1318 950.194 95
  263.1426 1845.349 184
  264.1524 355.394 36
  265.1578 3803.816 380
  266.1659 2456.525 245
  267.174 2108.729 211
  271.1466 214.418 21
  274.1353 819.855 82
  276.1523 185.717 19
  277.1586 2101.975 210
  278.1422 100.794 10
  279.1715 3861.219 386
  281.1509 306.095 31
  283.1685 466.149 47
  285.1856 796.893 80
  289.1581 5162.924 516
  294.1602 128.871 13
  295.1692 1132.534 113
  297.1757 605.774 61
  307.1689 4877.596 487
  313.1797 194.834 19
  325.1809 3398.616 340
  343.191 7538.41 753
//