ACCESSION: MSBNK-Eawag-EQ320109
RECORD_TITLE: Hydrocortisone; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3201

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; Environmental Standard
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 363.2164
MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-016r-9800000000-d261cf7141fbf30715f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.77
  51.023 C4H3+ 1 51.0229 0.66
  52.0307 C4H4+ 1 52.0308 -0.61
  53.0022 C3HO+ 1 53.0022 1.11
  53.0386 C4H5+ 1 53.0386 0.63
  53.9975 C2NO+ 1 53.9974 0.55
  55.0179 C3H3O+ 1 55.0178 0.16
  55.0542 C4H7+ 1 55.0542 0.24
  57.0335 C3H5O+ 1 57.0335 0.33
  61.0073 C5H+ 1 61.0073 0.55
  62.0151 C5H2+ 1 62.0151 0.46
  63.0229 C5H3+ 1 63.0229 0.21
  65.0386 C5H5+ 1 65.0386 0.21
  66.0464 C5H6+ 1 66.0464 -0.02
  67.0542 C5H7+ 1 67.0542 0.05
  67.9893 C3O2+ 1 67.9893 0.73
  68.9972 C3HO2+ 1 68.9971 0.79
  69.0335 C4H5O+ 1 69.0335 -0.02
  74.015 C6H2+ 1 74.0151 -0.97
  75.0229 C6H3+ 1 75.0229 -0.09
  76.0307 C6H4+ 1 76.0308 -0.55
  77.0386 C6H5+ 1 77.0386 -0.35
  78.0464 C6H6+ 1 78.0464 0.11
  79.0542 C6H7+ 1 79.0542 -0.08
  80.0621 C6H8+ 1 80.0621 0.23
  81.0335 C5H5O+ 1 81.0335 0.36
  81.0699 C6H9+ 1 81.0699 0.16
  82.0413 C5H6O+ 1 82.0413 0.17
  83.0492 C5H7O+ 1 83.0491 0.95
  89.0386 C7H5+ 1 89.0386 0.15
  90.0465 C7H6+ 1 90.0464 1.2
  91.0543 C7H7+ 1 91.0542 0.59
  92.062 C7H8+ 1 92.0621 -0.89
  93.0699 C7H9+ 1 93.0699 0.68
  94.0414 C6H6O+ 1 94.0413 0.57
  95.0492 C6H7O+ 1 95.0491 0.51
  97.0648 C6H9O+ 1 97.0648 -0.22
  101.0386 C8H5+ 1 101.0386 -0.07
  102.0464 C8H6+ 1 102.0464 0.47
  103.0543 C8H7+ 1 103.0542 0.42
  104.062 C8H8+ 1 104.0621 -0.11
  105.0448 C6H5N2+ 1 105.0447 0.62
  105.0699 C8H9+ 1 105.0699 0.22
  107.0492 C7H7O+ 1 107.0491 0.46
  109.0648 C7H9O+ 1 109.0648 0.17
  114.0463 C9H6+ 1 114.0464 -0.8
  115.0543 C9H7+ 1 115.0542 0.55
  116.0621 C9H8+ 1 116.0621 0.24
  117.0699 C9H9+ 1 117.0699 -0.06
  119.0493 C8H7O+ 1 119.0491 1.17
  119.0856 C9H11+ 1 119.0855 0.61
  126.0464 C10H6+ 1 126.0464 0.23
  127.0543 C10H7+ 1 127.0542 0.26
  128.0621 C10H8+ 1 128.0621 0.3
  129.0699 C10H9+ 1 129.0699 0.41
  131.0492 C9H7O+ 1 131.0491 0.68
  131.0855 C10H11+ 1 131.0855 -0.43
  132.057 C9H8O+ 1 132.057 0.48
  133.0647 C9H9O+ 1 133.0648 -0.69
  139.0543 C11H7+ 1 139.0542 0.6
  140.0621 C11H8+ 1 140.0621 0.42
  141.0699 C11H9+ 1 141.0699 0.24
  142.0777 C11H10+ 1 142.0777 -0.29
  144.0571 C10H8O+ 1 144.057 0.86
  145.0649 C10H9O+ 1 145.0648 0.61
  147.0805 C10H11O+ 1 147.0804 0.6
  150.0464 C12H6+ 1 150.0464 0.32
  151.0543 C12H7+ 1 151.0542 0.82
  152.0621 C12H8+ 1 152.0621 0.58
  153.0699 C12H9+ 1 153.0699 0.28
  154.0778 C12H10+ 1 154.0777 0.31
  155.0604 C10H7N2+ 1 155.0604 -0.03
  157.0651 C11H9O+ 1 157.0648 2.28
  163.0541 C13H7+ 1 163.0542 -0.53
  164.0621 C13H8+ 1 164.0621 0.48
  165.07 C13H9+ 1 165.0699 0.57
  166.078 C13H10+ 1 166.0777 1.62
  167.0854 C13H11+ 1 167.0855 -0.94
  168.0572 C12H8O+ 1 168.057 1.51
  169.0649 C12H9O+ 1 169.0648 0.35
  176.0621 C14H8+ 1 176.0621 0.16
  177.0698 C14H9+ 1 177.0699 -0.43
  178.0777 C14H10+ 1 178.0777 0.1
  179.0604 C12H7N2+ 1 179.0604 0.31
  179.0856 C14H11+ 1 179.0855 0.13
  181.065 C13H9O+ 1 181.0648 0.99
  189.0699 C15H9+ 1 189.0699 0.23
  190.0779 C15H10+ 1 190.0777 1.15
  191.0855 C15H11+ 1 191.0855 0.07
  201.0699 C16H9+ 1 201.0699 0.02
  202.0777 C16H10+ 1 202.0777 0.04
  203.0856 C16H11+ 1 203.0855 0.41
  213.0695 C17H9+ 1 213.0699 -1.53
  215.0857 C17H11+ 1 215.0855 0.99
  219.0804 C16H11O+ 1 219.0804 -0.37
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  50.0151 4300094 202
  51.023 6251586 293
  52.0307 81641.7 3
  53.0022 1107037.9 52
  53.0386 4861065 228
  53.9975 251072.5 11
  55.0179 1706827 80
  55.0542 1509841.1 70
  57.0335 235193.6 11
  61.0073 85777.1 4
  62.0151 437585 20
  63.0229 2182186.2 102
  65.0386 15659659 736
  66.0464 699409.1 32
  67.0542 1482295.9 69
  67.9893 174633.9 8
  68.9972 48718 2
  69.0335 205333 9
  74.015 266761.3 12
  75.0229 681699.8 32
  76.0307 485278 22
  77.0386 6151474.5 289
  78.0464 3737308.5 175
  79.0542 4921604.5 231
  80.0621 47469.3 2
  81.0335 783344.4 36
  81.0699 241239 11
  82.0413 169937.6 7
  83.0492 368799.1 17
  89.0386 2927630.5 137
  90.0465 60159.8 2
  91.0543 17715268 832
  92.062 52295.7 2
  93.0699 192683.1 9
  94.0414 564703.9 26
  95.0492 13272549 624
  97.0648 81991.5 3
  101.0386 85150.2 4
  102.0464 3514128.2 165
  103.0543 3005519.5 141
  104.062 316048.8 14
  105.0448 7170240.5 337
  105.0699 958083.5 45
  107.0492 772102.2 36
  109.0648 152075.6 7
  114.0463 72258.4 3
  115.0543 21246898 999
  116.0621 821230.6 38
  117.0699 748122.1 35
  119.0493 88913.6 4
  119.0856 151175.7 7
  126.0464 1261842.4 59
  127.0543 1816684.6 85
  128.0621 12929847 607
  129.0699 1227601.9 57
  131.0492 498249 23
  131.0855 44028.5 2
  132.057 85300.9 4
  133.0647 67556.4 3
  139.0543 1228413 57
  140.0621 59741.4 2
  141.0699 3146924.8 147
  142.0777 69323.2 3
  144.0571 68343 3
  145.0649 1395543.9 65
  147.0805 171292 8
  150.0464 508611.4 23
  151.0543 231257.2 10
  152.0621 6356504.5 298
  153.0699 1528890.4 71
  154.0778 199540.8 9
  155.0604 2247246.2 105
  157.0651 58248.5 2
  163.0541 701086.2 32
  164.0621 593893.9 27
  165.07 4401172.5 206
  166.078 92623.7 4
  167.0854 84791.5 3
  168.0572 333658.9 15
  169.0649 1374788.5 64
  176.0621 804749.4 37
  177.0698 435694.7 20
  178.0777 1159268.4 54
  179.0604 364174.8 17
  179.0856 185509.2 8
  181.065 49118.5 2
  189.0699 1338169.2 62
  190.0779 68969.8 3
  191.0855 157676.7 7
  201.0699 46908.1 2
  202.0777 525355.2 24
  203.0856 50740.9 2
  213.0695 48428.9 2
  215.0857 77669.8 3
  219.0804 48397.1 2
//