ACCESSION: MSBNK-Metabolon-MT000028
RECORD_TITLE: Cortisol; LC-ESI-IT; MS2; m/z: 361.0; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

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: Natural Product; Sterol Lipids; Steroids; C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives
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$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 361.0
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-015a-0189000000-61afe49a8d4a96aae3f9
PK$NUM_PEAK: 202
PK$PEAK: m/z int. rel.int.
  106.9 2.0 20
  119.5 0.4 4
  121.2 1.6 16
  123.2 2.5 25
  125.2 1.9 19
  129.0 0.8 8
  133.4 1.3 13
  135.1 2.0 20
  137.1 2.3 23
  138.8 0.9 9
  145.3 0.4 4
  146.0 0.7 7
  147.2 2.3 23
  149.3 0.7 7
  153.3 1.4 14
  157.2 0.7 7
  159.1 1.6 16
  161.3 2.3 23
  162.0 0.5 5
  163.2 2.4 24
  166.0 0.3 3
  167.1 2.2 22
  168.8 0.7 7
  171.1 1.2 12
  171.5 0.3 3
  173.1 2.8 28
  173.8 1.7 17
  175.2 0.5 5
  176.2 0.7 7
  177.2 2.0 20
  178.2 0.9 9
  179.1 0.4 4
  181.2 1.1 11
  182.0 0.3 3
  184.2 0.7 7
  185.2 1.3 13
  187.2 1.5 15
  189.2 5.8 58
  190.3 0.6 6
  191.3 3.4 34
  192.1 1.5 15
  193.2 0.7 7
  194.0 0.5 5
  197.2 0.5 5
  199.3 1.3 13
  201.2 2.9 29
  202.3 2.6 26
  203.1 5.5 55
  204.1 2.5 25
  205.0 0.4 4
  205.4 2.5 25
  206.2 0.7 7
  207.1 0.3 3
  209.2 2.4 24
  211.2 2.4 24
  212.1 0.6 6
  212.9 1.0 10
  213.4 2.6 26
  215.1 1.4 14
  217.1 2.2 22
  218.1 0.5 5
  219.3 4.3 43
  220.8 1.9 19
  221.9 0.5 5
  224.2 0.2 2
  225.3 4.3 43
  227.2 4.1 41
  228.3 1.4 14
  228.8 4.7 47
  229.2 4.0 40
  230.4 1.1 11
  231.3 0.8 8
  233.3 0.7 7
  234.3 0.4 4
  235.2 1.1 11
  238.4 1.5 15
  239.3 1.9 19
  241.2 1.9 19
  242.2 0.4 4
  243.1 4.4 44
  244.0 0.7 7
  245.3 9.8 98
  246.0 1.9 19
  247.3 2.6 26
  248.3 0.7 7
  248.9 0.6 6
  249.3 0.8 8
  251.5 0.9 9
  252.1 2.2 22
  253.2 1.7 17
  254.2 1.6 16
  255.1 3.5 35
  255.5 1.1 11
  256.3 2.5 25
  256.7 1.0 10
  257.2 4.0 40
  258.1 1.4 14
  259.3 2.8 28
  260.3 1.1 11
  261.3 2.5 25
  262.2 1.4 14
  262.6 4.4 44
  263.2 3.8 38
  263.8 0.5 5
  264.5 1.0 10
  265.9 0.5 5
  266.3 0.7 7
  267.3 1.9 19
  268.1 2.0 20
  269.1 2.3 23
  270.3 1.7 17
  271.2 5.6 56
  272.4 5.1 51
  273.2 12.2 122
  274.3 1.2 12
  275.1 0.8 8
  275.7 0.5 5
  276.2 1.2 12
  277.1 1.1 11
  277.7 0.2 2
  278.2 0.4 4
  279.3 1.6 16
  279.8 0.5 5
  280.3 1.3 13
  280.9 0.8 8
  281.3 2.4 24
  282.1 0.9 9
  283.1 1.4 14
  284.2 2.2 22
  285.1 3.5 35
  287.2 1.8 18
  288.2 0.4 4
  288.7 0.8 8
  289.3 52.1 520
  290.1 0.4 4
  291.1 26.3 263
  292.3 7.3 73
  293.0 1.9 19
  294.0 0.5 5
  295.0 3.8 38
  295.4 4.3 43
  296.5 1.1 11
  297.2 2.1 21
  298.1 1.9 19
  299.2 61.7 616
  300.2 13.8 138
  301.3 2.9 29
  302.3 0.7 7
  302.8 2.9 29
  303.3 0.6 6
  304.2 1.4 14
  305.0 0.7 7
  307.1 0.4 4
  312.3 0.3 3
  313.0 1.7 17
  313.4 3.3 33
  314.5 6.3 63
  315.2 37.3 373
  316.2 8.6 86
  317.2 77.1 770
  317.9 0.2 2
  318.3 4.3 43
  319.1 0.4 4
  320.8 0.4 4
  321.2 1.0 10
  322.3 1.7 17
  324.0 0.5 5
  324.4 0.8 8
  325.3 0.8 8
  325.7 0.8 8
  326.1 0.5 5
  327.4 0.9 9
  328.1 1.7 17
  328.5 0.8 8
  329.3 0.8 8
  330.0 1.4 14
  331.2 100.0 999
  331.9 1.0 10
  332.6 1.7 17
  333.2 14.2 142
  334.3 4.6 46
  335.0 0.7 7
  336.6 0.6 6
  338.5 0.4 4
  339.3 0.3 3
  340.0 0.4 4
  342.2 3.2 32
  342.6 6.1 61
  343.2 29.9 299
  344.2 2.0 20
  344.9 1.9 19
  346.2 1.2 12
  347.4 0.9 9
  348.6 0.5 5
  351.1 1.8 18
  360.1 0.8 8
  360.8 0.4 4
  361.2 0.6 6
  378.8 0.4 4
  380.8 0.6 6
  399.0 0.4 4
  664.8 0.4 4
//