ACCESSION: MSBNK-Univ_Connecticut-CO000009
RECORD_TITLE: 6a_Methylprednisolone; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-06y9-0940000000-b1e93c32790aa8f69f95
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  55.0183 175.43 18
  55.0538 300.336 30
  57.0344 134.271 13
  67.0536 635.027 63
  69.0319 325.577 33
  69.0699 239.857 24
  71.0489 321.294 32
  77.0395 458.631 46
  79.0546 1417.052 142
  81.0706 829.483 83
  83.0497 289.458 29
  91.0546 3175.556 317
  93.0703 2021 202
  95.0482 314.07 31
  95.0861 898.362 90
  97.0646 351.323 35
  103.0538 200.84 20
  105.0702 5002.1 500
  107.0451 417.892 42
  107.0861 3078.958 308
  109.0663 892.062 89
  109.1029 417.136 42
  111.0427 136.035 14
  111.0806 229.861 23
  115.0537 1293.574 129
  116.0624 251.449 25
  117.0702 2115.498 211
  119.086 2369.593 237
  121.0653 7790.844 778
  121.1101 152.583 15
  123.0791 472.071 47
  125.0634 201.596 20
  127.0616 100.756 10
  128.0619 782.864 78
  129.0706 1211.256 121
  130.0773 407.392 41
  131.0409 125.913 13
  131.0852 2281.814 228
  132.0588 320.286 32
  133.0598 440.151 44
  133.1008 2673.247 267
  135.0803 9743.805 973
  137.06 569.089 57
  137.1008 128.055 13
  139.0811 135.027 13
  141.0703 937.841 94
  142.078 1370.853 137
  143.086 1577.068 158
  144.0582 527.509 53
  144.0975 228.685 23
  145.0664 2922.722 292
  145.1039 918.102 92
  146.0727 2147.417 215
  147.0813 1771.945 177
  147.1228 228.937 23
  149.0969 511.55 51
  152.0629 210.878 21
  153.0718 308.442 31
  154.0784 268.207 27
  155.0869 838.303 84
  156.0933 482.99 48
  157.0578 300 30
  157.0996 1805.544 180
  158.073 2510.71 251
  159.081 4913.902 491
  159.1255 338.849 34
  160.0888 721.966 72
  161.0965 10000 999
  163.1149 129.903 13
  165.0724 762.285 76
  166.079 538.429 54
  167.0861 830.743 83
  168.0929 438.891 44
  169.0625 152.499 15
  169.0973 692.146 69
  170.0739 632.087 63
  171.0813 2306.594 230
  171.1264 155.439 16
  172.0885 2140.697 214
  173.0969 2485.09 248
  174.1017 157.203 16
  175.1119 653.927 65
  177.0907 384.418 38
  178.0784 945.821 94
  179.086 868.963 87
  180.0958 363.965 36
  181.0846 1428.811 143
  182.0743 582.528 58
  183.0867 1131.037 113
  183.1201 431.331 43
  184.0889 629.987 63
  185.0965 8021.84 801
  186.1055 292.02 29
  187.1127 2945.401 294
  189.0893 739.185 74
  190.0809 218.732 22
  191.0868 403.444 40
  192.0938 502.73 50
  193.102 1837.883 184
  194.0947 624.108 62
  195.0836 2636.287 263
  196.0883 2773.205 277
  197.0979 1754.305 175
  198.103 465.351 46
  199.1121 1081.478 108
  201.125 166.821 17
  202.0787 203.15 20
  203.0857 473.331 47
  204.0933 410.962 41
  205.1014 763.965 76
  206.1085 506.09 51
  207.1023 1049.139 105
  208.0891 1858.043 186
  209.0963 4997.9 499
  210.1046 2034.859 203
  211.1126 5006.3 500
  212.1183 450.651 45
  213.1266 840.823 84
  215.0878 239.647 24
  216.0925 365.309 36
  217.1022 417.976 42
  218.1072 487.19 49
  219.1072 779.084 78
  220.1169 1007.56 101
  221.098 1609.828 161
  222.1032 2453.171 245
  223.112 3734.985 373
  224.1194 1312.474 131
  225.128 1346.073 134
  226.1273 130.785 13
  227.1353 169.173 17
  229.1021 260.311 26
  230.1095 142.419 14
  231.1018 581.268 58
  232.094 364.091 36
  233.1003 1206.636 121
  234.106 705.166 70
  235.1127 1654.767 165
  236.1187 1752.625 175
  237.1279 1827.803 183
  238.1354 1222.596 122
  239.1396 470.391 47
  243.1225 184.124 18
  244.0986 112.684 11
  245.1028 724.066 72
  246.1048 559.849 56
  247.1121 967.661 97
  248.1186 512.39 51
  249.1248 1184.796 118
  250.1331 727.845 73
  251.1409 1565.309 156
  252.1377 161.151 16
  253.1586 683.326 68
  255.1227 153.423 15
  258.1062 282.15 28
  259.1118 804.284 80
  260.1194 331.037 33
  261.1295 586.308 59
  262.1352 311.046 31
  263.1615 1431.751 143
  264.1346 452.331 45
  265.1577 4060.899 406
  267.1369 114.616 11
  273.1276 690.886 69
  274.1289 159.219 16
  275.1429 297.102 30
  277.1429 308.946 31
  278.1596 160.227 16
  279.1739 756.825 76
  280.1821 438.051 44
  287.1418 128.433 13
  288.1477 142.335 14
  291.1583 105.208 11
  293.1579 155.649 16
//