ACCESSION: MSBNK-Univ_Connecticut-CO000010
RECORD_TITLE: 6a_Methylprednisolone; 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$NAME: 6a_Methylprednisolone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 375.21726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0avm-1920000000-40f6d905be94d89f57b3
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  53.0394 107.097 11
  55.0185 305.603 31
  55.0549 420.384 42
  57.0341 134.685 13
  65.0392 236.873 24
  67.0537 1215.582 121
  69.0335 395.945 40
  69.0699 309.765 31
  71.0491 159.018 16
  77.0397 2106.19 210
  79.0547 2657.951 266
  81.0711 1032.551 103
  83.0504 191.462 19
  91.0554 10000 999
  93.0709 2807.364 280
  95.0494 810.032 81
  95.0874 588.047 59
  97.0656 297.919 30
  103.0553 622.732 62
  104.0633 111.793 11
  105.0708 8521.878 851
  107.0468 822.305 82
  107.0864 3623.799 362
  109.0656 1221.451 122
  109.1041 240.555 24
  111.0788 205.443 21
  115.0553 4819.637 481
  116.063 888.474 89
  117.071 4216.649 421
  118.0731 189.541 19
  119.044 100.107 10
  119.0864 2148.346 215
  120.0596 174.493 17
  121.0659 8553.895 855
  123.0807 258.751 26
  125.0586 105.87 11
  127.0554 259.285 26
  128.063 2399.68 240
  129.0705 2987.727 298
  130.0796 975.987 98
  131.0457 736.926 74
  131.0856 2945.037 294
  132.0583 769.477 77
  133.0608 449.36 45
  133.1012 2411.419 241
  135.0811 5384.205 538
  137.0615 415.422 42
  141.0713 2558.164 256
  142.0793 3541.089 354
  143.0866 1683.565 168
  144.0594 1355.923 135
  144.0985 311.313 31
  145.0663 4684.632 468
  145.1074 569.37 57
  146.0743 4069.904 407
  147.081 1055.496 105
  149.0972 190.608 19
  152.0634 800.427 80
  153.072 1382.604 138
  154.0791 657.417 66
  155.0861 1515.475 151
  156.0944 642.476 64
  157.0696 2123.799 212
  157.1044 966.916 97
  158.074 3830.309 383
  159.082 3631.804 363
  160.0866 518.837 52
  161.0973 4159.018 415
  165.0711 2303.095 230
  166.0798 1241.195 124
  167.0867 1235.859 123
  168.0928 909.819 91
  169.0701 1326.041 132
  169.106 351.334 35
  170.0748 1308.965 131
  171.0823 3000.534 300
  172.0898 2461.046 246
  173.0977 1185.165 118
  175.1122 177.428 18
  177.0751 274.44 27
  178.0796 2369.797 237
  179.0874 2187.3 219
  180.0952 697.972 70
  181.0691 3502.668 350
  182.0749 996.798 100
  183.0825 1565.635 156
  183.1255 145.571 15
  184.0903 570.438 57
  185.098 3631.27 363
  186.1059 132.818 13
  187.1128 812.166 81
  189.0755 692.636 69
  190.0785 854.856 85
  191.0874 1264.141 126
  192.0944 1044.29 104
  193.1025 2003.202 200
  194.0788 1291.355 129
  195.0836 4503.735 450
  195.1312 156.457 16
  196.0894 2813.234 281
  197.0981 1576.307 157
  198.1037 437.193 44
  199.1133 375.774 38
  202.0779 739.594 74
  203.0866 1371.932 137
  204.0937 629.136 63
  205.1017 1738.527 174
  206.1046 788.154 79
  207.0904 2051.761 205
  208.091 2855.39 285
  209.0973 4930.63 493
  210.1048 1345.251 134
  211.1122 1533.084 153
  212.1158 251.067 25
  215.0865 647.812 65
  216.0949 505.443 50
  217.1043 701.708 70
  218.0922 654.216 65
  219.097 1348.986 135
  220.1026 951.441 95
  221.0975 2696.905 269
  222.1055 1956.243 195
  223.114 2643.01 264
  224.1208 589.114 59
  225.1285 400 40
  227.0829 119.584 12
  228.093 193.65 19
  229.1015 342.956 34
  230.1063 173.479 17
  231.0889 886.339 89
  232.0909 692.102 69
  233.1008 1143.543 114
  234.1037 622.199 62
  235.1144 1724.12 172
  236.1197 949.306 95
  237.1254 804.162 80
  238.1329 195.304 20
  240.0952 105.123 11
  241.1003 108.698 11
  243.1158 188.047 19
  244.0912 314.301 31
  245.0995 922.625 92
  246.1075 527.908 53
  247.1117 701.174 70
  248.1167 304.696 30
  249.1285 803.095 80
  250.1359 541.089 54
  251.1409 537.353 54
  255.1181 119.957 12
  257.0966 131.857 13
  258.1045 432.497 43
  259.1158 546.425 55
  260.1204 155.87 16
  261.1262 198.239 20
  262.1352 115.155 12
  263.1632 596.051 60
  264.1461 115.208 12
  265.158 1249.733 125
  272.1192 115.048 11
  273.129 209.872 21
  279.1735 228.015 23
//