ACCESSION: MSBNK-Univ_Connecticut-CO000224
RECORD_TITLE: Hydrocortisone; 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$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00dj-1910000000-d6361e18da2530dba339
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  55.0177 174.682 17
  55.053 248.089 25
  57.0334 111.704 11
  67.0532 676.752 68
  69.0325 200.717 20
  69.0692 329.697 33
  71.0483 182.126 18
  77.038 582.803 58
  79.0544 1453.822 145
  81.0698 1353.503 135
  83.049 799.363 80
  91.0546 2721.338 272
  93.0701 2390.924 239
  95.0479 356.728 36
  95.0856 1050.955 105
  97.0647 2896.497 289
  99.0428 264.849 26
  103.0544 272.333 27
  105.0698 4359.076 435
  107.045 389.331 39
  107.085 1518.71 152
  109.0648 2509.156 251
  109.106 110.947 11
  111.0774 170.342 17
  115.0541 556.927 56
  116.0627 202.428 20
  117.0695 1902.07 190
  118.0751 106.807 11
  119.0853 3120.223 312
  121.0649 10000 999
  123.0807 2638.933 264
  125.0581 103.901 10
  128.0629 1017.516 102
  129.0692 1903.662 190
  130.078 511.146 51
  131.0853 3004.379 300
  132.0557 118.033 12
  133.0603 270.979 27
  133.1004 1276.274 127
  135.0811 1087.58 109
  135.1212 146.576 15
  137.0953 305.255 30
  141.0699 1243.631 124
  142.0778 1248.01 125
  143.0852 2905.653 290
  144.0914 459.395 46
  145.0571 375.796 38
  145.1003 3300.159 330
  146.1044 297.014 30
  147.0736 650.876 65
  147.1153 2587.978 259
  148.0876 261.982 26
  149.0974 457.803 46
  153.0692 370.143 37
  154.077 621.417 62
  155.0853 1674.363 167
  156.0942 409.236 41
  157.0538 103.185 10
  157.1004 2056.131 205
  158.074 317.954 32
  158.1131 109.833 11
  159.0758 543.392 54
  159.1129 1868.631 187
  160.0953 172.293 17
  161.0966 818.869 82
  161.1321 120.82 12
  163.111 1556.131 155
  165.0709 519.108 52
  166.0792 275.637 28
  167.0848 894.904 89
  168.0942 528.662 53
  169.1012 1819.268 182
  170.0924 124.96 12
  170.1081 156.608 16
  171.0757 224.283 22
  171.1153 1335.191 133
  172.1228 393.869 39
  173.1 1083.599 108
  173.137 239.689 24
  174.1033 168.989 17
  175.1111 661.624 66
  176.122 108.32 11
  177.1261 112.659 11
  178.0777 173.288 17
  179.0868 531.449 53
  180.0933 413.217 41
  181.1008 1085.191 108
  182.1074 382.803 38
  183.1165 1460.589 146
  184.1107 268.75 27
  185.1184 1234.475 123
  187.1115 444.666 44
  189.1285 337.182 34
  191.0881 223.766 22
  192.0933 295.78 30
  193.1024 621.019 62
  194.109 308.121 31
  195.1161 955.414 95
  196.1186 305.772 31
  197.1229 1070.462 107
  198.1127 129.777 13
  199.1218 532.245 53
  200.1169 166.162 17
  201.1285 252.269 25
  203.0892 116.481 12
  205.1032 304.419 30
  206.1086 291.68 29
  207.1176 632.166 63
  208.1235 294.745 29
  209.1285 788.217 79
  210.1275 299.522 30
  211.1302 542.596 54
  211.1477 317.197 32
  212.1209 161.783 16
  213.1299 500 50
  214.1407 110.072 11
  215.1419 203.463 20
  217.1078 133.798 13
  219.1151 268.511 27
  220.1208 180.852 18
  221.129 374.602 37
  223.1353 557.723 56
  224.124 143.591 14
  225.1405 632.166 63
  226.1359 268.272 27
  227.1435 326.712 33
  228.1511 248.288 25
  233.1274 186.584 19
  234.1282 122.93 12
  235.1429 305.892 31
  237.1309 189.769 19
  238.1403 110.47 11
  239.1438 452.627 45
  241.1589 401.672 40
  242.1637 196.537 20
  243.1675 136.266 14
  249.1539 177.667 18
  250.1439 119.068 12
  251.143 297.094 30
  252.1475 132.006 13
  253.1569 1266.72 127
  261.1356 101.115 10
  267.1731 208.002 21
  268.1794 228.304 23
  281.1536 133.121 13
  286.1923 128.424 13
//