ACCESSION: MSBNK-Univ_Connecticut-CO000370
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; CE:50 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$NAME: Prednisone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₆O₅
CH$EXACT_MASS: 358.17802
CH$SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C(=O)3)C(C([H])([H])[H])(C([H])=2)C(=C([H])C(=O)C([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
CH$LINK: PUBCHEM CID:4900
CH$LINK: INCHIKEY XOFYZVNMUHMLCC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 359.18596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0595-1930000000-7b39bcd33049b0f9c212
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
  53.0402 162.654 16
  55.0197 414.64 41
  55.056 610.656 61
  57.034 134.058 13
  65.0387 382.989 38
  67.0547 1968.716 197
  69.0339 667.359 67
  69.072 271.661 27
  71.0486 250.519 25
  75.0441 108.004 11
  77.04 2794.819 279
  79.0557 3574.484 357
  81.0314 146.401 15
  81.0709 1969.938 197
  83.0501 350.483 35
  91.0555 10000 999
  92.0629 180.374 18
  93.0716 2899.914 290
  94.0449 104.632 10
  95.0509 2403.764 240
  95.0884 1669.314 167
  97.0652 268.239 27
  99.0449 140.78 14
  103.0571 875.107 87
  104.0658 299.646 30
  105.0704 4234.388 423
  107.0507 1286.814 129
  107.087 915.557 91
  108.0582 176.341 18
  109.0676 1229.378 123
  111.0442 181.963 18
  111.0817 254.797 25
  115.0564 3455.945 345
  116.0647 970.426 97
  117.0717 2687.279 268
  118.0724 163.143 16
  119.0867 4640.108 464
  121.0665 6517.17 651
  123.08 201.271 20
  125.0662 129.781 13
  127.0586 567.396 57
  128.0636 4200.171 420
  129.0712 2975.681 297
  130.0807 688.501 69
  131.0486 1466.455 146
  131.0685 907.369 91
  131.0881 1857.509 186
  132.0585 3724.795 372
  133.0641 447.269 45
  133.0869 171.82 17
  133.1023 377.123 38
  134.0762 123.793 12
  135.0827 987.291 99
  137.0629 180.252 18
  140.0644 253.574 25
  141.0717 4704.876 470
  142.0796 706.465 71
  143.0868 1332.03 133
  144.0592 3356.96 335
  145.0672 6573.384 657
  145.1119 311.377 31
  146.075 2665.282 266
  147.0813 8136.38 813
  151.0613 116.485 12
  152.0631 1506.782 151
  153.0712 2235.122 223
  154.0788 932.787 93
  155.086 1394.354 139
  156.0935 266.284 27
  157.066 1621.655 162
  157.1149 122.449 12
  158.0746 5583.527 558
  159.0827 4498.35 449
  160.0884 442.258 44
  161.0987 883.417 88
  163.0756 220.457 22
  164.063 156.422 16
  165.0728 3828.669 382
  166.0792 1250.153 125
  167.0868 1638.763 164
  168.0609 1151.9 115
  168.1032 113.113 11
  169.0674 3132.103 313
  169.1074 132.714 13
  170.0757 1237.932 124
  171.0828 9160.455 915
  172.0918 515.703 52
  173.0975 1930.832 193
  175.0851 122.327 12
  176.0645 284.981 28
  177.0729 553.709 55
  178.0803 3204.204 320
  179.0882 4613.223 461
  180.0934 677.747 68
  181.0668 4687.767 468
  181.1106 242.209 24
  182.0746 2638.397 264
  183.0817 1991.934 199
  184.0901 890.26 89
  185.0978 919.101 92
  186.1015 179.519 18
  187.0771 212.636 21
  189.0743 1538.556 154
  190.0801 1297.813 130
  191.087 1982.158 198
  192.0942 1144.446 114
  193.1021 1947.941 195
  194.0754 2727.606 272
  194.1179 173.042 17
  195.0833 5383.111 538
  196.0901 2291.336 229
  197.0974 1822.07 182
  198.0987 377.857 38
  199.1181 202.982 20
  201.0704 156.666 16
  202.0793 1483.563 148
  203.0877 1685.201 168
  204.0962 973.115 97
  205.0953 2114.139 211
  206.0751 1289.258 129
  206.1225 153.122 15
  207.0824 5084.932 508
  208.0895 3788.342 378
  209.0979 2876.696 287
  210.1039 1027.252 103
  211.1105 896.859 90
  212.1218 417.695 42
  215.0872 2015.153 201
  216.0962 644.751 64
  217.101 791.275 79
  218.0789 915.19 91
  219.0848 2711.719 271
  219.1291 200.293 20
  220.0903 1294.146 129
  221.0979 4414.029 441
  222.1048 3507.271 350
  223.1133 1551.998 155
  224.1005 389.222 39
  224.1305 102.811 10
  225.107 449.591 45
  227.0919 439.936 44
  228.0927 537.456 54
  229.1036 1332.03 133
  230.1095 291.091 29
  231.0857 1933.276 193
  232.0908 1514.115 151
  233.0981 2413.54 241
  234.1042 1781.743 178
  235.1131 1351.583 135
  236.1158 286.692 29
  237.1211 747.403 75
  238.1014 334.596 33
  239.0889 298.179 30
  241.1057 202.371 20
  242.1034 187.828 19
  243.1135 277.038 28
  244.0894 509.715 51
  245.0985 1394.354 139
  246.1044 565.563 56
  247.1113 1453.012 145
  248.1184 590.126 59
  249.1295 985.213 98
  251.1343 142.002 14
  255.0956 216.424 22
  257.0981 364.781 36
  258.1044 125.626 13
  259.1151 355.249 35
  260.1165 189.05 19
  261.107 368.447 37
  262.1159 215.08 21
  263.1385 362.459 36
  265.1336 106.44 11
  277.132 110.424 11
//