ACCESSION: MSBNK-Univ_Connecticut-CO000364
RECORD_TITLE: Prednisolone_Tebutate; 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$NAME: Prednisolone_Tebutate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₈O₆
CH$EXACT_MASS: 458.26684
CH$SMILES: [H]C([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])C(=O)C(O[H])(C4([H])[H])C(C([H])([H])[H])(C3([H])[H])C(C([H])([H])4)([H])C([H])(C([H])(C3([H])O[H])1)C(C(C(=C([H])2)C1(C([H])=C(C2=O)[H])C([H])([H])[H])([H])[H])([H])[H])=O
CH$IUPAC: InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3
CH$LINK: PUBCHEM CID:4898
CH$LINK: INCHIKEY HUMXXHTVHHLNRO-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$FOCUSED_ION: PRECURSOR_M/Z 459.27478
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05fs-5970000000-85715549c645b60a0987
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  57.0699 10000 999
  67.0502 174.559 17
  69.0305 131.53 13
  71.0861 7047.276 704
  79.0602 291.386 29
  81.0695 388.502 39
  83.0495 130.849 13
  91.0538 427.885 43
  93.0718 787.26 79
  95.0855 444.311 44
  97.0652 322.636 32
  99.0812 8910.256 890
  105.0717 851.362 85
  107.0557 207.091 21
  107.0697 160.537 16
  107.086 464.343 46
  109.0732 139.623 14
  111.0828 170.873 17
  116.0654 172.115 17
  117.0693 307.372 31
  119.0877 1371.394 137
  121.0659 3455.529 345
  123.0815 173.357 17
  125.0583 253.806 25
  129.0663 272.917 27
  131.089 561.699 56
  133.065 729.567 73
  133.1042 438.301 44
  135.0803 1715.545 171
  135.1133 198.117 20
  137.0635 211.458 21
  139.0748 263.101 26
  142.0773 259.415 26
  143.0876 504.407 50
  145.0676 1134.615 113
  145.1026 495.994 50
  147.0822 8834.135 883
  149.0936 381.13 38
  151.1007 249.559 25
  153.0678 173.357 17
  155.0854 336.859 34
  157.0988 425.481 43
  158.0723 475.962 48
  159.0818 1061.699 106
  161.0951 775.24 77
  163.0724 183.534 18
  163.1242 120.473 12
  165.0845 700.321 70
  166.0797 130.849 13
  167.0896 215.144 21
  169.1045 138.381 14
  170.0788 181.971 18
  171.0798 3694.311 369
  173.097 3532.853 353
  178.0891 130.329 13
  179.077 129.087 13
  181.0569 129.087 13
  181.0996 338.101 34
  182.0713 216.386 22
  183.0794 334.936 33
  183.1273 126.963 13
  184.0904 200.24 20
  185.1014 635.016 63
  187.1076 406.25 41
  190.0782 388.502 39
  191.0908 268.91 27
  192.0924 169.311 17
  193.1059 200.24 20
  194.0923 118.189 12
  195.0825 701.522 70
  195.1198 487.58 49
  196.0858 333.173 33
  197.0986 1596.554 159
  198.0996 137.7 14
  199.1118 615.385 61
  203.0912 104.688 10
  204.0906 215.144 21
  205.0984 710.737 71
  206.1045 462.74 46
  207.1199 336.498 34
  208.0882 1061.699 106
  209.0941 1791.266 179
  210.1057 1119.391 112
  211.1147 1046.074 105
  212.1376 158.413 16
  213.1203 322.115 32
  217.1124 129.087 13
  219.1184 578.526 58
  220.0811 174.559 17
  221.0942 969.151 97
  221.1402 151.562 15
  222.1052 1845.353 184
  223.1133 2191.506 219
  224.121 995.994 99
  225.1225 776.442 78
  226.1299 469.551 47
  227.1431 231.29 23
  229.1005 137.7 14
  231.1286 130.849 13
  232.1293 101.162 10
  233.0925 212.5 21
  233.1088 110.136 11
  233.144 151.763 15
  234.1084 538.862 54
  235.1147 896.635 90
  236.1172 412.26 41
  237.0813 124.359 12
  237.1272 2624.599 262
  239.1419 3423.478 342
  245.0867 382.893 38
  246.1093 460.337 46
  247.112 687.099 69
  248.1133 356.17 36
  249.1289 844.551 84
  251.1438 1632.612 163
  259.1119 788.061 79
  260.1226 419.071 42
  261.1368 427.885 43
  261.1634 114.343 11
  263.1397 515.224 51
  264.1523 467.548 47
  265.1555 941.106 94
  266.1647 569.311 57
  271.1474 130.849 13
  272.1648 172.115 17
  273.1192 242.548 24
  274.137 911.058 91
  277.1378 226.402 23
  277.1595 273.117 27
  279.1657 252.043 25
  287.1386 209.535 21
  289.1612 1013.221 101
  290.1591 130.329 13
  292.1418 254.487 25
  295.1628 113.982 11
  307.1683 255.729 26
  405.2547 209.535 21
//