ACCESSION: MSBNK-Univ_Connecticut-CO000369
RECORD_TITLE: Prednisone; 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$NAME: Prednisone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00dj-1950000000-fd35af8e2f62474bf93b
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  55.0171 136.619 14
  55.0551 351.079 35
  57.0336 155.612 16
  65.0385 128.561 13
  67.0544 1070.504 107
  69.0338 615.899 62
  69.0708 282.734 28
  71.0503 131.871 13
  77.039 526.978 53
  79.055 1456.835 146
  81.0305 135.827 14
  81.0704 1482.014 148
  83.0499 208.849 21
  91.0552 2776.259 277
  93.0703 2063.309 206
  95.0487 1150.36 115
  95.0864 1902.158 190
  97.0655 309.209 31
  99.0481 144.532 14
  103.0544 327.482 33
  105.0712 2153.957 215
  107.0471 393.957 39
  107.0869 1718.705 172
  109.0649 1102.158 110
  109.1057 108.129 11
  111.043 177.626 18
  111.081 352.23 35
  115.0554 678.417 68
  116.0616 158.129 16
  117.0714 1156.835 116
  119.0859 2318.705 232
  121.0658 4451.079 445
  123.0792 363.741 36
  125.0598 112.878 11
  127.0592 107.122 11
  128.0624 776.978 78
  129.0703 818.705 82
  130.0802 191.223 19
  131.0422 116.547 12
  131.0871 1793.525 179
  132.0566 861.151 86
  133.0681 603.022 60
  133.1013 269.496 27
  134.0717 114.317 11
  135.0818 1451.799 145
  137.064 232.662 23
  139.0764 116.763 12
  141.0707 1441.727 144
  142.0802 298.058 30
  143.0861 690.216 69
  144.0586 994.245 99
  145.0656 2939.568 294
  145.1059 241.295 24
  146.0735 1512.95 151
  147.0815 10000 999
  149.0854 184.245 18
  152.0619 243.741 24
  153.0729 659.856 66
  154.0801 364.604 36
  155.0863 757.554 76
  156.0914 105.18 11
  157.0662 741.007 74
  157.1043 142.446 14
  158.0734 2597.122 259
  159.0816 5228.777 522
  160.0899 472.95 47
  161.0973 1351.799 135
  163.0733 406.978 41
  165.0715 902.878 90
  166.0786 468.417 47
  167.0852 778.417 78
  168.0631 263.885 26
  169.0745 1583.453 158
  170.0732 558.129 56
  171.0816 8654.676 865
  172.0886 489.928 49
  173.0965 2953.957 295
  175.0953 144.245 14
  178.0782 720.144 72
  179.0869 2435.252 243
  180.0952 271.727 27
  181.0716 1679.856 168
  181.1096 346.403 35
  182.0736 1491.367 149
  183.0831 1760.432 176
  184.091 838.849 84
  185.0968 1289.928 129
  186.1022 356.547 36
  187.0857 768.345 77
  187.1115 345.899 35
  189.0845 634.964 63
  190.0808 335.252 33
  191.0865 839.568 84
  192.0925 540.144 54
  193.1022 1035.971 103
  194.0772 1001.439 100
  194.1111 255.468 26
  195.0831 2567.626 257
  195.1329 106.906 11
  196.0893 1633.813 163
  197.0967 2198.561 220
  198.1058 303.381 30
  199.1125 661.655 66
  202.0775 406.763 41
  203.0879 570.719 57
  204.0934 607.266 61
  205.0969 647.194 65
  206.0903 388.129 39
  206.1214 127.194 13
  207.0857 1839.568 184
  208.0885 2679.856 268
  209.0967 2525.18 252
  210.1032 1407.194 141
  211.1106 1482.734 148
  212.1192 956.115 96
  213.131 311.655 31
  215.0938 456.763 46
  216.0962 315.324 32
  217.103 482.302 48
  218.0883 555.324 55
  219.0941 1373.381 137
  220.0905 1041.727 104
  221.0971 2486.331 248
  222.1039 4963.309 496
  223.1123 1897.122 190
  224.1087 827.338 83
  225.1225 799.281 80
  226.1287 243.813 24
  227.098 140.791 14
  227.1382 499.64 50
  228.0946 195.612 20
  229.1011 612.95 61
  230.1077 275.252 27
  231.0945 684.029 68
  231.1178 340.647 34
  232.0916 658.201 66
  233.0962 1571.942 157
  234.1033 1479.137 148
  235.1112 1610.072 161
  236.1198 632.374 63
  237.1267 1546.043 154
  238.1193 864.029 86
  239.0925 130.791 13
  239.1391 658.345 66
  240.1166 107.626 11
  242.1115 125.252 13
  243.1129 245.899 25
  244.1099 212.158 21
  245.0987 917.986 92
  246.103 644.46 64
  247.112 1741.727 174
  248.1201 1236.691 124
  249.1274 2130.935 213
  250.1257 320.072 32
  251.139 412.806 41
  252.131 157.77 16
  253.1206 142.518 14
  255.1384 158.777 16
  257.0938 266.475 27
  258.1041 146.547 15
  259.1126 334.604 33
  260.1216 313.813 31
  261.1276 488.993 49
  262.127 515.755 52
  263.1413 700.072 70
  264.1418 255.18 25
  265.1565 497.05 50
  271.1155 154.388 15
  272.1234 305.468 31
  275.0993 108.633 11
  275.1201 148.633 15
  275.1468 106.403 11
  277.1379 230.36 23
  292.1402 130.072 13
//