ACCESSION: MSBNK-Univ_Connecticut-CO000359
RECORD_TITLE: Prednisolone; 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$NAME: Prednisolone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.19367
CH$SMILES: [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C([H])(O[H])3)C(C([H])=2)(C([H])([H])[H])C(=C([H])C(=O)C([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C21H28O5/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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3
CH$LINK: PUBCHEM CID:4894
CH$LINK: INCHIKEY OIGNJSKKLXVSLS-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$FOCUSED_ION: PRECURSOR_M/Z 361.20161
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dj-1930000000-0f13a3d0427b42343afd
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  55.0538 195.463 20
  67.0542 496.245 50
  69.033 209.637 21
  69.0699 104.944 10
  71.0491 116.176 12
  77.0387 485.607 49
  79.054 899.562 90
  81.0703 678.661 68
  83.05 111.733 11
  91.0548 2984.355 298
  93.0699 1291.615 129
  95.0488 313.517 31
  95.0866 596.996 60
  97.0658 206.477 21
  103.0541 361.702 36
  105.0706 2229.662 223
  107.0469 319.462 32
  107.086 1181.164 118
  109.0657 442.115 44
  109.1018 314.456 31
  111.0797 150.438 15
  115.0547 736.546 74
  116.0632 136.796 14
  117.0704 1330.1 133
  119.0862 2943.054 294
  121.0651 8322.904 831
  123.0814 247.372 25
  128.0625 1192.115 119
  129.0704 983.104 98
  130.0773 494.681 49
  131.0415 113.705 11
  131.086 1122.653 112
  132.0568 1010.638 101
  133.0629 422.403 42
  133.1028 617.021 62
  135.0811 1475.282 147
  141.0694 628.285 63
  142.0791 331.039 33
  143.0858 1177.096 118
  144.0578 373.592 37
  145.0668 2275.031 227
  145.1043 1203.066 120
  146.0744 470.275 47
  147.081 10000 999
  149.0965 120.432 12
  152.0614 126.22 13
  153.0697 478.098 48
  154.0794 184.981 18
  155.0861 1105.757 110
  156.0921 145.275 15
  157.0647 265.3 27
  157.0811 228.817 23
  157.1019 246.464 25
  158.0733 2668.335 267
  159.0821 1915.207 191
  160.0891 187.547 19
  161.0967 907.384 91
  163.0784 238.642 24
  165.0719 577.284 58
  166.077 278.567 28
  167.0853 430.225 43
  168.0891 156.946 16
  169.0776 657.384 66
  170.0735 393.617 39
  171.0817 6630.163 662
  172.0887 364.831 36
  173.0972 3779.725 378
  175.1112 160.982 16
  178.0787 476.846 48
  179.0878 856.07 86
  180.0956 362.954 36
  181.0814 635.795 64
  181.1049 261.984 26
  182.0721 360.451 36
  183.0831 576.345 58
  184.0883 335.106 33
  185.0971 799.124 80
  187.1128 192.584 19
  189.0736 200.907 20
  190.0789 630.163 63
  191.087 602.003 60
  192.0925 405.82 41
  193.1023 575.72 58
  194.0816 474.656 47
  195.0829 1636.733 164
  196.0893 1040.05 104
  197.0971 1081.977 108
  198.1064 344.493 34
  199.1118 405.194 40
  202.08 167.678 17
  203.0851 319.775 32
  204.0956 251.408 25
  205.1011 637.046 64
  206.1094 311.671 31
  207.0948 662.703 66
  208.0887 1850.438 185
  209.0971 2025.657 202
  210.1044 819.149 82
  211.1125 1023.78 102
  212.119 204.036 20
  213.1245 157.416 16
  215.0871 258.73 26
  216.0943 182.04 18
  217.102 303.974 30
  218.0902 198.154 20
  219.0983 624.531 62
  220.092 265.019 26
  221.0987 1117.021 112
  222.1051 1144.869 114
  223.1118 1819.462 182
  224.1197 552.879 55
  225.1272 341.364 34
  226.1379 170.181 17
  228.0913 106.758 11
  229.1019 199.093 20
  230.1109 111.045 11
  231.0997 499.374 50
  232.0891 329.474 33
  233.101 686.796 69
  234.1044 553.817 55
  235.1128 664.894 66
  236.1185 422.09 42
  237.1279 792.24 79
  238.1335 163.486 16
  239.1427 301.345 30
  241.1016 202.816 20
  243.1217 121.151 12
  244.0937 223.936 22
  245.0987 549.124 55
  246.1062 322.278 32
  247.1116 536.608 54
  248.1202 452.441 45
  249.1454 895.807 89
  250.1323 182.854 18
  251.1434 2786.608 278
  258.0982 122.966 12
  259.1111 820.401 82
  260.1243 126.971 13
  261.1286 301.94 30
  262.1352 154.443 15
  263.1381 144.806 14
  264.1509 146.527 15
  265.1591 586.984 59
  266.1656 257.416 26
  273.1294 272.591 27
  274.1374 187.109 19
  279.1473 132.572 13
//