ACCESSION: MSBNK-Univ_Connecticut-CO000007
RECORD_TITLE: 6a_Methylprednisolone; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0f79-0693000000-46480adc0f8e51f252f7
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  81.0704 136.308 14
  85.0655 131.193 13
  93.0706 247.34 25
  95.0855 227.366 23
  97.0648 215.046 21
  99.0447 180.754 18
  101.0603 204.592 20
  105.0711 231.286 23
  107.0858 482.733 48
  109.0627 119.619 12
  109.1015 393.877 39
  111.0418 169.703 17
  111.0812 131.324 13
  115.0712 126.918 13
  117.0627 138.044 14
  119.0854 349.449 35
  121.0654 1276.087 127
  121.106 153.985 15
  123.0789 243.42 24
  125.0602 282.061 28
  127.0743 125.126 13
  129.0685 110.398 11
  131.0862 348.889 35
  133.1008 508.68 51
  135.0806 5674.818 567
  137.0568 139.854 14
  137.0954 263.207 26
  139.0752 309.128 31
  143.0838 235.766 24
  145.0598 155.572 16
  145.0996 659.884 66
  147.0815 1148.591 115
  147.1244 101.605 10
  149.0961 1043.681 104
  151.0762 259.847 26
  153.0918 137.222 14
  155.0729 167.967 17
  157.0948 175.359 18
  159.0812 1342.729 134
  161.0965 9886.13 988
  163.1102 277.394 28
  165.0914 1085.122 108
  167.1063 168.415 17
  169.0979 137.708 14
  171.0765 161.994 16
  171.1089 416.464 42
  173.0976 1414.971 141
  175.1116 917.864 92
  177.0921 691.245 69
  179.1065 221.393 22
  183.1022 503.267 50
  185.0963 6191.898 619
  187.1117 4760.127 476
  189.0935 1026.134 103
  191.1105 318.835 32
  193.1128 108.419 11
  195.105 197.685 20
  197.098 352.249 35
  199.1122 1060.668 106
  201.1262 740.34 74
  203.1296 196.752 20
  205.1209 177.375 18
  209.099 448.945 45
  211.1115 3040.881 304
  213.1264 1857.756 186
  215.1325 255.18 25
  219.134 145.175 15
  223.1123 934.852 93
  224.1173 155.255 16
  225.1273 1199.739 120
  227.1395 919.918 92
  229.1243 186.056 19
  231.1368 1200.112 120
  233.1222 161.042 16
  235.1125 777.114 78
  236.1193 124.155 12
  237.1267 3059.548 306
  238.1345 324.622 32
  239.1412 1590.069 159
  240.1508 168.023 17
  241.1545 693.112 69
  243.122 100.56 10
  245.1153 109.296 11
  247.1132 211.686 21
  248.1185 143.868 14
  249.1285 1092.589 109
  250.1323 118.592 12
  251.1418 4187.045 418
  253.1579 10000 999
  255.1727 1299.981 130
  259.1207 166.586 17
  261.1272 1034.908 103
  262.1349 269.554 27
  263.1443 1382.304 138
  264.14 186.858 19
  265.1549 1280.194 128
  267.1399 1201.605 120
  269.1518 455.852 46
  273.132 138.305 14
  274.1358 345.343 34
  275.1472 707.672 71
  277.1578 2195.259 219
  278.164 499.907 50
  279.1676 6697.779 669
  280.1805 3612.096 361
  281.1887 1956.319 195
  283.1451 126.395 13
  285.1519 275.714 28
  288.1489 612.283 61
  290.1665 165.111 16
  291.174 1543.214 154
  293.1843 3972.373 397
  295.1683 493.746 49
  297.155 2053.388 205
  299.1993 350.943 35
  303.174 4730.259 473
  306.1624 228.299 23
  308.1751 126.993 13
  309.1848 1544.521 154
  311.1911 688.258 69
  315.1572 501.4 50
  321.1854 6615.643 661
  327.1989 270.861 27
  339.1952 5465.746 546
  357.2063 9591.189 958
  375.218 117.118 12
//