ACCESSION: MSBNK-Univ_Connecticut-CO000368
RECORD_TITLE: Prednisone; 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$NAME: Prednisone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00dj-0890000000-11fbaccb4cea0bd9b898
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
  67.0538 323.104 32
  69.034 167.372 17
  69.0694 208.524 21
  71.0505 153.498 15
  73.0676 121.987 12
  77.0367 152.557 15
  79.0558 537.272 54
  81.0713 691.946 69
  83.0497 208.054 21
  85.0661 138.213 14
  91.0549 732.51 73
  93.0715 1494.415 149
  95.0503 904.174 90
  95.0869 1135.215 113
  97.066 325.456 33
  99.0455 164.021 16
  101.0614 185.068 18
  103.0503 120.811 12
  105.0708 857.143 86
  107.0489 134.098 13
  107.0872 1524.397 152
  109.067 1077.601 108
  109.1025 213.169 21
  111.0457 210.7 21
  111.0812 530.041 53
  115.0552 144.797 14
  117.0715 596.12 60
  119.087 1008.23 101
  121.0664 2934.156 293
  123.0817 569.959 57
  125.0615 128.219 13
  125.0995 230.394 23
  128.0629 110.053 11
  129.0726 350.206 35
  131.0868 685.479 68
  132.0595 157.025 16
  133.0654 563.962 56
  133.1033 238.213 24
  135.0823 2339.212 234
  137.0618 317.872 32
  137.0947 170.606 17
  139.0758 340.741 34
  141.0692 340.329 34
  143.0865 239.859 24
  144.0598 128.748 13
  145.0666 1174.015 117
  145.1036 206.173 21
  146.0745 372.428 37
  147.0821 10000 999
  149.098 128.807 13
  153.0824 628.454 63
  155.0884 317.049 32
  157.0655 217.754 22
  157.1016 148.501 15
  158.0737 676.661 68
  159.082 5118.166 511
  160.0874 295.473 30
  161.0977 1811.287 181
  163.0758 487.36 49
  165.0836 191.946 19
  166.0817 113.815 11
  167.0826 373.486 37
  169.0658 241.211 24
  169.1038 314.638 31
  170.0749 146.443 15
  171.0817 6984.127 698
  172.0865 222.281 22
  173.0979 3820.694 382
  175.0779 127.454 13
  177.0945 158.965 16
  179.0877 947.678 95
  181.0676 183.128 18
  181.1028 529.101 53
  182.0742 362.022 36
  183.083 1272.193 127
  184.0897 445.15 44
  185.0576 215.932 22
  185.0981 1417.989 142
  186.1063 293.298 29
  187.076 1100.529 110
  187.1139 1952.969 195
  189.0927 663.727 66
  191.0903 203.821 20
  193.1045 539.506 54
  194.073 264.198 26
  194.1104 112.052 11
  195.0825 883.598 88
  195.1188 287.537 29
  196.09 557.554 56
  197.0972 3591.417 359
  198.1066 303.527 30
  199.113 1779.541 178
  201.0907 141.211 14
  201.1294 119.636 12
  203.0929 161.023 16
  204.095 236.096 24
  205.1001 328.513 33
  206.1088 117.402 12
  207.0813 161.787 16
  207.1153 543.68 54
  208.0896 1213.992 121
  209.0987 2881.246 288
  210.1061 861.258 86
  211.1132 2205.173 220
  212.1208 820.106 82
  213.0867 229.218 23
  213.1266 1186.949 119
  215.1051 560.964 56
  217.104 151.558 15
  218.1061 100.941 10
  219.0792 119.459 12
  219.1174 726.044 73
  220.0912 499.588 50
  221.0971 1833.039 183
  221.1387 149.442 15
  222.1047 3282.187 328
  223.1122 2609.053 261
  224.1214 622.575 62
  225.1291 2099.353 210
  226.112 118.519 12
  226.1331 134.627 13
  227.105 271.546 27
  227.144 1598.471 160
  229.0991 162.787 16
  230.1126 190.888 19
  231.0956 282.011 28
  231.1185 220.929 22
  232.0915 122.222 12
  233.0959 609.053 61
  233.1392 129.159 13
  234.1054 858.319 86
  235.1152 2028.219 203
  236.1198 596.708 60
  237.1286 5258.083 525
  238.1283 1145.209 114
  239.1382 2476.778 247
  240.1132 172.546 17
  241.1264 152.263 15
  243.1207 155.908 16
  244.1284 103.939 10
  245.0972 346.502 35
  245.1315 284.95 28
  246.103 565.667 57
  247.1166 1222.222 122
  248.1201 1603.175 160
  249.1292 3045.267 304
  250.0983 102.234 10
  250.1371 430.864 43
  251.142 971.193 97
  252.148 443.857 44
  253.1324 1845.385 184
  255.136 999.412 100
  257.104 134.509 13
  258.103 103.41 10
  259.11 272.134 27
  259.1493 123.104 12
  260.1199 521.34 52
  261.1285 773.663 77
  262.1364 1280.423 128
  263.144 2124.045 212
  264.1538 1018.812 102
  265.1603 2977.072 297
  266.1303 158.083 16
  267.147 1036.449 104
  269.1556 118.107 12
  272.1192 470.37 47
  275.1442 677.837 68
  276.1175 129.218 13
  277.1555 1352.734 135
  279.1445 233.98 23
  280.1494 174.956 17
  281.1561 327.337 33
  282.157 150.323 15
  283.1655 131.628 13
  287.1463 387.008 39
  290.1311 238.977 24
  292.1487 674.309 67
  293.1554 440.153 44
  295.1684 399.471 40
  297.1469 186.949 19
  305.16 208.818 21
  323.1735 199.001 20
//