ACCESSION: MSBNK-Univ_Connecticut-CO000008
RECORD_TITLE: 6a_Methylprednisolone; 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$NAME: 6a_Methylprednisolone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₀O₅
CH$EXACT_MASS: 374.20932
CH$SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])=2)(C([H])([H])[H])C(=C([H])C(=O)C([H])2)C([H])(C([H])([H])[H])1
CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3
CH$LINK: PUBCHEM CID:4159
CH$LINK: INCHIKEY VHRSUDSXCMQTMA-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$FOCUSED_ION: PRECURSOR_M/Z 375.21726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01p9-0970000000-1a5fdb856a5a14d1a64f
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
  67.0551 173.879 17
  69.0332 137.687 14
  69.0689 125.282 13
  71.0494 183.504 18
  79.0553 337.53 34
  81.0701 409.389 41
  83.0494 156.858 16
  91.0539 502.491 50
  93.0704 729.871 73
  95.0495 131.97 13
  95.0856 452.4 45
  97.0658 235.431 24
  99.045 146.84 15
  101.0595 112.457 11
  105.0699 1128.508 113
  107.0501 101.705 10
  107.0859 1145.03 114
  109.0648 327.826 33
  109.1016 538.421 54
  111.0441 159.9 16
  111.0818 166.876 17
  115.0521 225.885 23
  117.0697 467.611 47
  119.0863 1062.418 106
  121.0649 3396.276 339
  121.1014 355.625 36
  123.0805 335.694 34
  125.0603 228.586 23
  128.0627 121.584 12
  129.0701 284.291 28
  131.0854 807.501 81
  133.0639 314.188 31
  133.1016 966.168 97
  135.0806 7537.372 753
  137.0605 299.764 30
  137.0985 228.718 23
  139.0761 223.813 22
  141.072 194.047 19
  142.0793 174.167 17
  143.086 622.869 62
  144.0948 104.563 10
  145.0652 881.196 88
  145.1019 929.714 93
  146.0726 329.137 33
  147.0806 1433.255 143
  147.1189 208.917 21
  149.0954 692.893 69
  151.0751 146.604 15
  155.0835 230.711 23
  157.1002 456.334 46
  158.0721 463.677 46
  159.0804 2879.622 288
  159.1184 446.105 45
  160.0873 333.333 33
  161.096 10000 999
  163.111 167.008 17
  165.0903 434.041 43
  167.0889 172.331 17
  169.1019 248.335 25
  171.0799 882.245 88
  171.1177 300.288 30
  172.0876 558.878 56
  173.0962 2200.105 220
  173.1336 251.01 25
  175.113 791.24 79
  177.0914 533.438 53
  179.0914 169.053 17
  181.1013 269.342 27
  183.0861 239.077 24
  183.1155 251.429 25
  184.0882 153.973 15
  185.0963 7390.506 738
  186.1031 174.639 17
  187.1117 4723.315 472
  189.0907 982.429 98
  189.1282 210.018 21
  191.1007 111.303 11
  193.1018 560.451 56
  194.1068 107.763 11
  195.0804 639.129 64
  195.113 262.523 26
  196.0887 611.854 61
  197.097 939.156 94
  198.1054 178.495 18
  199.1118 1320.745 132
  201.1274 394.702 39
  203.1 101.442 10
  204.0914 103.147 10
  205.1046 179.045 18
  206.1109 144.401 14
  207.1172 380.803 38
  208.089 382.901 38
  209.0966 1975.085 197
  210.1036 748.492 75
  211.1114 6021.505 602
  212.1201 240.624 24
  213.1272 1623.394 162
  217.102 115.945 12
  218.1113 136.612 14
  219.1165 312.615 31
  220.1211 334.907 33
  221.0975 305.796 31
  221.129 249.856 25
  222.1037 945.974 95
  223.1122 2077.891 208
  224.1196 940.467 94
  225.1275 1633.622 163
  226.1322 164.123 16
  227.1031 113.69 11
  227.1421 593.758 59
  229.1157 146.892 15
  231.1324 511.933 51
  233.0932 160.477 16
  233.1319 371.099 37
  234.1028 273.276 27
  235.1179 1372.148 137
  236.1193 841.595 84
  237.1267 3039.601 304
  238.1342 1355.101 135
  239.1425 1275.111 127
  240.1506 273.8 27
  241.1529 270.391 27
  243.1205 132.258 13
  245.0956 297.404 30
  246.1053 361.657 36
  247.1125 373.721 37
  248.1194 499.607 50
  249.1276 1115.132 111
  250.1343 494.361 49
  251.1417 2942.565 294
  252.1486 173.853 17
  253.158 4337.792 433
  255.1717 367.427 37
  259.1129 360.871 36
  260.1199 277.734 28
  261.1277 831.891 83
  262.1344 496.459 50
  263.1421 1000 100
  263.1769 385.523 39
  264.1373 549.698 55
  265.1584 2884.868 288
  266.1401 147.391 15
  267.1367 476.528 48
  269.145 175.033 17
  273.1266 452.924 45
  274.1348 342.775 34
  275.1473 375.295 37
  276.153 135.379 14
  277.158 660.635 66
  278.1654 431.681 43
  279.1677 2028.586 203
  280.1822 2777.341 277
  281.1883 351.167 35
  285.1523 132.835 13
  288.1516 529.767 53
  290.1661 126.174 13
  291.1701 512.982 51
  293.1813 739.575 74
  297.1489 348.544 35
  303.1747 789.667 79
  306.1592 153.134 15
  308.1778 167.349 17
  309.183 316.549 32
  311.171 117.047 12
  321.1822 387.097 39
  339.2004 169.106 17
//