ACCESSION: MSBNK-Univ_Connecticut-CO000358
RECORD_TITLE: Prednisolone; 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$NAME: Prednisolone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00dj-0950000000-dc33df1f1bf1a59a5096
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  67.0534 152.708 15
  69.068 123.064 12
  77.038 100.971 10
  79.0538 311.758 31
  81.0698 356.85 36
  83.05 109.277 11
  91.0543 537.864 54
  93.0692 730.097 73
  95.0499 114.736 11
  95.0857 431.499 43
  97.0654 202.503 20
  105.0698 797.195 80
  107.0856 881.553 88
  109.0644 216.828 22
  109.1002 438.619 44
  111.081 170.593 17
  115.0526 124.38 12
  117.0691 302.05 30
  119.0859 1137.864 114
  121.0642 4707.659 470
  121.1032 174.498 17
  123.0798 252.427 25
  125.0591 144.38 14
  128.062 169.083 17
  129.07 223.301 22
  131.0854 552.535 55
  132.0552 142.179 14
  133.0634 501.618 50
  133.0997 470.119 47
  135.0806 1557.066 156
  137.0957 143.668 14
  139.0748 131.672 13
  143.0843 439.051 44
  145.0634 614.671 61
  145.0999 801.079 80
  146.0723 126.645 13
  147.08 10000 999
  149.0951 206.667 21
  151.0754 108.263 11
  153.0722 125.847 13
  155.0848 332.686 33
  157.1017 349.299 35
  158.0721 565.696 57
  159.0799 1444.444 144
  159.1186 186.882 19
  161.0951 963.323 96
  163.0741 351.025 35
  165.0886 258.468 26
  167.0841 131.327 13
  169.0996 221.143 22
  171.0802 5730.313 572
  172.0884 118.145 12
  173.0957 4981.661 498
  175.109 219.633 22
  179.0881 267.314 27
  181.1021 247.249 25
  182.0707 110.529 11
  183.0814 230.205 23
  184.0849 129.148 13
  185.0945 892.772 89
  187.1111 508.522 51
  190.0774 194.563 19
  191.0956 159.202 16
  193.1008 252.643 25
  195.0794 487.81 49
  195.1152 303.344 30
  196.0879 315.642 32
  197.096 1216.828 122
  198.102 126.106 13
  199.1107 769.148 77
  204.092 101.855 10
  205.1013 433.873 43
  206.1089 116.009 12
  207.1165 255.663 26
  208.0876 680.259 68
  209.0954 1101.618 110
  210.1033 397.195 40
  211.1107 1112.19 111
  212.1187 179.72 18
  213.1253 445.307 44
  217.1024 102.309 10
  219.1108 329.234 33
  220.0944 137.735 14
  221.0957 903.776 90
  222.1047 557.497 56
  223.1106 2632.147 263
  224.12 486.084 49
  225.1272 842.934 84
  226.1329 315.426 32
  227.1405 188.803 19
  229.0995 104.811 10
  231.1121 169.471 17
  232.0925 189.083 19
  233.0956 209.86 21
  234.102 464.078 46
  235.1098 549.515 55
  236.1192 225.674 23
  237.1257 1544.337 154
  238.1345 134.067 13
  239.1416 1245.307 124
  241.1547 194.326 19
  245.096 283.927 28
  246.1038 239.482 24
  247.1097 620.496 62
  248.1187 484.142 48
  249.1342 1096.44 110
  250.1323 311.974 31
  251.1415 2127.292 213
  256.1251 119.202 12
  259.1118 524.488 52
  260.1169 340.237 34
  261.126 514.779 51
  262.1325 228.91 23
  263.1413 570.011 57
  264.1486 398.921 40
  265.1573 1087.594 109
  266.1644 1877.67 188
  267.1716 313.053 31
  273.1271 136.224 14
  274.1349 791.37 79
  276.1451 132.794 13
  277.1564 482.848 48
  279.169 580.798 58
  289.1567 676.591 68
  294.1594 188.112 19
  295.1665 184.79 18
  297.1472 102.524 10
  307.1655 271.629 27
  343.1881 101.294 10
//