ACCESSION: MSBNK-Univ_Connecticut-CO000367
RECORD_TITLE: Prednisone; 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$NAME: Prednisone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00kk-0492000000-2a9610a20dd4e739d36f
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
  69.0329 108.387 11
  71.0511 102.776 10
  79.0539 150.561 15
  81.071 434.082 43
  83.0489 121.264 12
  85.0664 225.635 23
  91.0569 109.037 11
  93.0708 1099.823 110
  95.0488 627.289 63
  95.0871 975.783 97
  97.0662 320.791 32
  99.0453 262.315 26
  101.0601 668.045 67
  105.0713 303.78 30
  107.0864 1042.528 104
  109.0663 1448.907 145
  109.1058 265.623 27
  111.0804 718.842 72
  115.0739 102.363 10
  117.0721 230.597 23
  119.0867 546.958 55
  121.0659 1414.649 141
  123.0809 874.778 87
  125.0567 134.082 13
  125.0974 344.832 34
  131.0836 141.996 14
  133.0675 492.262 49
  135.0818 2900.177 290
  137.0545 158.063 16
  137.0954 922.032 92
  139.0777 815.121 81
  145.0678 315.239 31
  147.0816 9970.467 996
  149.0578 109.628 11
  149.0963 129.415 13
  151.0773 254.519 25
  153.0921 1749.557 175
  155.0761 218.37 22
  157.1017 112.286 11
  158.072 138.512 14
  159.082 2927.348 292
  161.0976 2418.193 242
  163.0776 1260.484 126
  165.093 483.875 48
  167.0728 331.955 33
  171.0819 5989.368 598
  173.0977 3688.128 368
  175.0702 127.171 13
  175.0867 204.135 20
  175.1161 115.416 12
  177.0938 350.207 35
  179.0998 251.683 25
  181.0885 812.168 81
  183.0994 1648.553 165
  185.0553 187.95 19
  185.0961 1183.698 118
  187.0953 4049.616 405
  189.0942 645.009 64
  195.0883 697.578 70
  196.0878 123.213 12
  197.0985 4569.994 457
  199.1126 2992.912 299
  201.1146 504.903 50
  203.109 369.462 37
  207.1071 146.249 15
  208.0904 225.281 23
  209.0983 2119.315 212
  210.1026 196.692 20
  211.1121 1747.194 175
  212.1222 140.343 14
  213.0832 199.587 20
  213.1274 2975.192 297
  215.1092 1209.096 121
  219.1084 238.807 24
  221.0983 1378.027 138
  222.1046 647.372 65
  223.114 2281.748 228
  224.1206 201.299 20
  225.0724 103.603 10
  225.127 2520.378 252
  226.1264 147.785 15
  227.1397 2072.652 207
  229.1188 275.783 28
  231.105 119.079 12
  233.1143 292.085 29
  234.1034 187.537 19
  235.114 2110.455 211
  236.1228 200.65 20
  237.1283 10000 999
  238.1165 134.495 13
  238.1458 107.974 11
  239.1313 4598.937 459
  241.1232 813.94 81
  243.1246 277.555 28
  245.1181 234.259 23
  246.1061 281.099 28
  247.1185 669.817 67
  248.1193 548.73 55
  249.1294 2109.273 211
  250.1314 175.901 18
  251.1419 1545.186 154
  252.1503 215.239 22
  253.1306 6526.875 652
  255.1389 5016.539 501
  258.1024 150.089 15
  259.1309 519.374 52
  260.1213 223.922 22
  261.128 2874.778 287
  262.1349 941.524 94
  263.1439 5808.033 580
  264.1506 2222.682 222
  265.1589 9320.732 931
  267.1421 9397.519 939
  269.1441 308.447 31
  271.1413 197.401 20
  272.1195 561.666 56
  275.1439 1489.663 149
  276.121 219.787 22
  277.1584 6491.435 648
  279.1394 1126.994 113
  280.1436 235.794 24
  281.1534 2969.285 297
  282.1638 229.238 23
  283.1684 1353.81 135
  285.164 137.448 14
  287.1437 2632.605 263
  290.1364 372.711 37
  292.1473 451.093 45
  293.1554 2896.633 289
  295.1706 9202.599 919
  297.149 1755.464 175
  299.1712 246.663 25
  305.1557 5365.032 536
  311.1655 1700.532 170
  313.1808 6550.502 654
  323.1658 7229.77 722
  331.1943 121.441 12
  341.1769 7182.516 718
  359.1919 1451.861 145
//