ACCESSION: MSBNK-Univ_Connecticut-CO000225
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; CE:50 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$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$NAME: Cortisol
CH$NAME: Hydrocortisone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₀O₅
CH$EXACT_MASS: 362.20932
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
CH$IUPAC: InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 50-23-7 80562-38-5
CH$LINK: CHEBI 17650
CH$LINK: CHEMSPIDER 5551
CH$LINK: COMPTOX DTXSID7020714
CH$LINK: HMDB HMDB00063
CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N
CH$LINK: KEGG C00735
CH$LINK: LIPIDMAPS LMST02030001
CH$LINK: NIKKAJI J1.908I
CH$LINK: PUBCHEM CID:5754

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 363.21726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05bf-2900000000-adc279776d9e44201e53
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  55.018 419.909 42
  55.0542 656.474 66
  57.0317 146.454 15
  65.04 212.687 21
  67.0534 1727.391 173
  69.0327 413.142 41
  69.0694 614.899 61
  71.0503 163.24 16
  77.0391 2442.42 244
  79.0553 4121.666 412
  81.0704 2536.76 253
  83.0496 1405.986 140
  91.0546 9121.666 911
  93.0709 3826.285 382
  94.0419 138.647 14
  95.0487 1226.415 123
  95.086 1340.924 134
  97.0652 4459.987 446
  99.0441 217.957 22
  103.0543 1085.231 108
  104.0624 199.805 20
  105.0705 9479.506 947
  107.0484 916.07 92
  107.0857 1682.498 168
  108.0585 157.319 16
  109.066 3349.382 335
  111.0826 179.896 18
  115.0553 2442.42 244
  116.063 819.779 82
  117.0701 3674.691 367
  118.0737 251.724 25
  119.0859 5344.177 534
  121.0654 10000 999
  121.1125 101.301 10
  123.0808 2564.086 256
  127.0543 266.103 27
  128.0626 4155.498 415
  129.071 4426.155 442
  130.0785 1748.861 175
  131.086 3988.939 398
  132.0763 318.412 32
  132.0958 121.601 12
  133.0616 397.202 40
  133.0978 1445.673 144
  135.0809 709.824 71
  141.0706 3381.262 338
  142.0785 3288.874 329
  143.0859 3624.593 362
  144.0543 184.255 18
  144.0938 819.779 82
  145.0608 832.141 83
  145.1008 3471.047 347
  146.0706 179.31 18
  146.0864 200.325 20
  146.1074 286.467 29
  147.0764 670.137 67
  147.1163 1732.596 173
  148.0886 921.926 92
  149.096 336.044 34
  152.0634 508.588 51
  153.0703 1577.098 158
  154.0782 1569.291 157
  155.0864 2785.947 278
  156.0943 791.152 79
  157.0592 241.314 24
  157.1012 2145.088 214
  158.0742 522.316 52
  159.0888 1213.403 121
  159.1179 710.475 71
  160.0871 142.876 14
  161.1007 549.447 55
  163.1123 951.854 95
  165.0711 1854.912 185
  166.0785 723.487 72
  167.0871 1807.417 181
  168.0945 973.975 97
  169.1015 1817.827 182
  170.1073 365.322 36
  171.0737 212.752 21
  171.1159 1113.208 111
  172.1229 266.233 27
  173.1021 577.749 58
  174.1051 382.433 38
  175.1153 177.814 18
  178.0795 687.053 69
  179.0866 1385.166 138
  180.0941 654.522 65
  181.1014 1401.431 140
  182.1092 529.928 53
  183.116 1257.645 126
  184.0993 292.323 29
  185.0961 222.576 22
  185.1257 602.212 60
  186.1223 111.711 11
  187.1122 206.897 21
  189.1288 103.188 10
  190.0775 223.032 22
  191.0876 705.27 70
  192.0944 647.365 65
  193.1024 1085.882 108
  194.1083 449.707 45
  195.1133 936.239 94
  196.108 395.055 39
  197.1144 772.284 77
  198.1072 172.934 17
  199.1155 379.636 38
  200.1234 125.764 13
  202.08 125.179 13
  203.0884 197.983 20
  204.0941 180.937 18
  205.1028 456.669 46
  206.1104 251.984 25
  207.1183 517.046 52
  208.1238 213.208 21
  209.1282 498.699 50
  210.1225 180.026 18
  211.1258 574.886 57
  211.1548 190.371 19
  213.1287 300.586 30
  215.0894 104.099 10
  217.0992 151.919 15
  218.1119 101.561 10
  219.1194 329.538 33
  220.122 118.347 12
  221.132 271.633 27
  223.1261 357.059 36
  225.1339 479.506 48
  226.1354 273.715 27
  227.144 271.308 27
  228.1496 229.733 23
  233.1346 134.808 13
  235.1461 192.193 19
  237.1278 226.285 23
  239.145 264.346 26
  251.1557 129.538 13
  253.1598 912.167 91
//