ACCESSION: MSBNK-Univ_Connecticut-CO000222
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-03di-0698000000-0e87beccf3176b4eaf23
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  83.0495 101.396 10
  95.0853 116.236 12
  97.0652 820.63 82
  99.0444 121.143 12
  105.0707 125.831 13
  107.0858 142.078 14
  109.065 446.843 45
  119.0861 256.57 26
  121.0654 3766.22 376
  123.0813 548.577 55
  131.0851 196.162 20
  133.1013 210.882 21
  135.0816 487.733 49
  137.098 151.783 15
  143.086 268.346 27
  145.1009 418.929 42
  147.0773 236.833 24
  147.1155 542.689 54
  149.0969 316.868 32
  151.0734 104.972 10
  155.0845 206.63 21
  157.1021 442.7 44
  159.0769 129.539 13
  159.1125 434.304 43
  161.0984 389.925 39
  163.1126 440.41 44
  167.0907 104.809 10
  169.1015 403.228 40
  171.0768 133.791 13
  171.1035 222.113 22
  171.1174 238.251 24
  173.1034 576.709 58
  175.1121 436.048 44
  177.125 144.804 14
  179.1031 105.059 10
  181.1012 167.812 17
  183.1168 309.127 31
  185.115 384.691 38
  185.1351 192.345 19
  187.112 794.897 79
  189.1281 296.151 30
  191.1121 108.81 11
  193.1074 129.43 13
  195.1156 227.456 23
  197.1195 264.966 26
  199.1217 309.89 31
  201.1279 427.107 43
  203.1209 144.041 14
  205.1194 192.673 19
  207.1244 278.814 28
  209.1326 451.641 45
  211.1337 202.813 20
  211.1489 121.252 12
  213.128 397.012 40
  215.1447 269.436 27
  217.1335 145.349 15
  219.1344 164.54 16
  221.1317 217.97 22
  223.1446 502.235 50
  225.1313 700.142 70
  227.1426 368.444 37
  229.1537 216.225 22
  231.136 304.547 30
  233.1348 121.906 12
  235.1366 157.453 16
  237.1423 196.816 20
  239.1441 703.958 70
  241.158 1046.451 105
  243.168 652.055 65
  245.1496 149.166 15
  247.1482 136.517 14
  249.1604 686.512 69
  251.1515 864.791 86
  253.1615 332.897 33
  255.1712 112.529 11
  257.1573 117.763 12
  261.1592 195.289 20
  263.167 422.746 42
  265.157 272.598 27
  267.1732 2520.99 252
  268.1812 319.703 32
  269.1879 1992.149 199
  271.1718 147.094 15
  273.1628 189.183 19
  279.1739 587.504 59
  281.1827 1379.348 138
  283.1702 167.157 17
  285.1848 405.845 41
  287.2002 309.127 31
  291.1744 1183.077 118
  297.1848 1521.099 152
  299.1931 463.308 46
  309.1846 3748.773 375
  315.1953 442.373 44
  317.2106 109.585 11
  327.1953 4478.247 447
  345.2063 1935.449 193
  363.217 10000 999
//