ACCESSION: MSBNK-Eawag-EQ319909
RECORD_TITLE: Cortisone; 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 3199

CH$NAME: Cortisone
CH$NAME: 17,21-Dihydroxypregn-4-ene-3,11,20-trione
CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.19367
CH$SMILES: O=C(CO)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C
CH$IUPAC: InChI=1S/C21H28O5/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/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 53-06-5
CH$LINK: CHEBI 16962
CH$LINK: KEGG C00762
CH$LINK: LIPIDMAPS LMST02030090
CH$LINK: PUBCHEM CID:222786
CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N
CH$LINK: CHEMSPIDER 193441
CH$LINK: COMPTOX DTXSID5022857

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 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 361.2008
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
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$SPLASH: splash10-016u-9700000000-1bf0707cdc0a5b2c81c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.77
  51.023 C4H3+ 1 51.0229 0.85
  52.0307 C4H4+ 1 52.0308 -0.03
  53.0022 C3HO+ 1 53.0022 0.73
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.93
  55.0179 C3H3O+ 1 55.0178 0.52
  55.0543 C4H7+ 1 55.0542 0.79
  57.0335 C3H5O+ 1 57.0335 -0.02
  62.015 C5H2+ 1 62.0151 -0.99
  63.0229 C5H3+ 1 63.0229 0.21
  65.0386 C5H5+ 1 65.0386 0.36
  66.0464 C5H6+ 1 66.0464 -0.02
  67.0542 C5H7+ 1 67.0542 0.35
  67.9893 C3O2+ 1 67.9893 -0.3
  69.0336 C4H5O+ 1 69.0335 0.85
  75.0229 C6H3+ 1 75.0229 -0.09
  76.0307 C6H4+ 1 76.0308 -0.15
  77.0386 C6H5+ 1 77.0386 -0.35
  78.0464 C6H6+ 1 78.0464 0.24
  79.0542 C6H7+ 1 79.0542 -0.08
  81.0335 C5H5O+ 1 81.0335 0.23
  81.0698 C6H9+ 1 81.0699 -0.82
  82.0413 C5H6O+ 1 82.0413 -0.44
  83.0491 C5H7O+ 1 83.0491 0.11
  89.0386 C7H5+ 1 89.0386 0.38
  90.0463 C7H6+ 1 90.0464 -0.8
  91.0543 C7H7+ 1 91.0542 0.59
  92.0623 C7H8+ 1 92.0621 2.15
  93.0699 C7H9+ 1 93.0699 0.36
  94.0414 C6H6O+ 1 94.0413 0.57
  95.0492 C6H7O+ 1 95.0491 0.51
  96.0571 C6H8O+ 1 96.057 1.5
  97.0649 C6H9O+ 1 97.0648 1.43
  102.0464 C8H6+ 1 102.0464 0.38
  103.0543 C8H7+ 1 103.0542 0.42
  104.062 C8H8+ 1 104.0621 -0.11
  105.0448 C6H5N2+ 1 105.0447 0.62
  105.07 C8H9+ 1 105.0699 0.7
  106.0414 C7H6O+ 1 106.0413 1.17
  107.0491 C7H7O+ 1 107.0491 -0.2
  109.0647 C7H9O+ 1 109.0648 -0.47
  115.0543 C9H7+ 1 115.0542 0.55
  116.0621 C9H8+ 1 116.0621 0.42
  117.0699 C9H9+ 1 117.0699 0.2
  118.0415 C8H6O+ 1 118.0413 1.64
  119.0494 C8H7O+ 1 119.0491 2.17
  119.0857 C9H11+ 1 119.0855 1.62
  121.0649 C8H9O+ 1 121.0648 1.06
  126.0465 C10H6+ 1 126.0464 0.54
  127.0543 C10H7+ 1 127.0542 0.5
  128.0621 C10H8+ 1 128.0621 0.38
  129.0699 C10H9+ 1 129.0699 0.18
  130.0779 C10H10+ 1 130.0777 1.83
  131.0492 C9H7O+ 1 131.0491 0.68
  132.0571 C9H8O+ 1 132.057 0.79
  133.0649 C9H9O+ 1 133.0648 0.82
  139.0542 C11H7+ 1 139.0542 0.17
  141.0699 C11H9+ 1 141.0699 0.02
  142.0778 C11H10+ 1 142.0777 0.76
  143.0855 C11H11+ 1 143.0855 -0.26
  144.0568 C10H8O+ 1 144.057 -1.22
  145.0649 C10H9O+ 1 145.0648 0.82
  147.0805 C10H11O+ 1 147.0804 0.33
  150.0463 C12H6+ 1 150.0464 -0.41
  151.0544 C12H7+ 1 151.0542 1.02
  152.0621 C12H8+ 1 152.0621 0.58
  153.07 C12H9+ 1 153.0699 0.48
  154.0778 C12H10+ 1 154.0777 0.38
  155.0604 C10H7N2+ 1 155.0604 0.29
  157.0652 C11H9O+ 1 157.0648 2.41
  163.0542 C13H7+ 1 163.0542 -0.35
  164.062 C13H8+ 1 164.0621 -0.07
  165.07 C13H9+ 1 165.0699 0.5
  166.0776 C13H10+ 1 166.0777 -0.49
  167.0856 C13H11+ 1 167.0855 0.2
  168.057 C12H8O+ 1 168.057 -0.04
  169.0649 C12H9O+ 1 169.0648 0.47
  176.0622 C14H8+ 1 176.0621 0.67
  177.0699 C14H9+ 1 177.0699 0.36
  178.0778 C14H10+ 1 178.0777 0.44
  179.0604 C12H7N2+ 1 179.0604 0.25
  179.0853 C14H11+ 1 179.0855 -1.49
  181.0649 C13H9O+ 1 181.0648 0.82
  189.07 C15H9+ 1 189.0699 0.65
  190.0778 C15H10+ 1 190.0777 0.73
  191.0856 C15H11+ 1 191.0855 0.44
  196.0521 C13H8O2+ 1 196.0519 0.96
  200.0624 C16H8+ 1 200.0621 1.69
  201.0699 C16H9+ 1 201.0699 0.02
  202.0777 C16H10+ 1 202.0777 -0.21
  203.086 C16H11+ 1 203.0855 2.33
  215.0864 C17H11+ 1 215.0855 4.06
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  50.0151 3877210.5 205
  51.023 5600659.5 297
  52.0307 171530.8 9
  53.0022 1167956 61
  53.0386 4914119.5 260
  53.9975 231865.4 12
  55.0179 2047490.9 108
  55.0543 1458330.2 77
  57.0335 181491.9 9
  62.015 347328.3 18
  63.0229 1791658.8 95
  65.0386 14714210 780
  66.0464 623518.8 33
  67.0542 1456175.5 77
  67.9893 155032.7 8
  69.0336 48067.9 2
  74.0151 233382.375 12
  75.0229 552534.4 29
  76.0307 268344.4 14
  77.0386 6395335.5 339
  78.0464 3584548.8 190
  79.0542 6115730 324
  81.0335 974295.8 51
  81.0698 265949.4 14
  82.0413 170027.6 9
  83.0491 635075.2 33
  89.0386 2615027 138
  90.0463 75858 4
  91.0543 18821864 999
  92.0623 46046.2 2
  93.0699 192410.3 10
  94.0414 750953.6 39
  95.0492 14246198 756
  96.0571 44622.1 2
  97.0649 128447.4 6
  102.0464 2411994.5 128
  103.0543 3637204.2 193
  104.062 424790.6 22
  105.0448 8002201.5 424
  105.07 1645534 87
  106.0414 44201.3 2
  107.0491 1201313.4 63
  109.0647 58080.8 3
  115.0543 16739023 888
  116.0621 645782.1 34
  117.0699 907689.8 48
  118.0415 45834.4 2
  119.0494 232373.7 12
  119.0857 126779.5 6
  121.0649 56666.7 3
  126.0465 887186.2 47
  127.0543 1395193.5 74
  128.0621 10596706 562
  129.0447 217770.1094 11
  129.0699 1352757.8 71
  130.0779 130907.8 6
  131.0492 692688.9 36
  132.0571 355329.6 18
  133.0649 225325.1 11
  139.0542 985264.2 52
  141.0699 2512749.2 133
  142.0778 149144.2 7
  143.0855 49257.6 2
  144.0568 36411.9 1
  145.0649 1000641.2 53
  147.0805 522754.6 27
  150.0463 321118.9 17
  151.0544 174121.2 9
  152.0621 4672460.5 247
  153.07 1317281.4 69
  154.0778 141263.4 7
  155.0604 1613223.8 85
  157.0652 40930.8 2
  163.0542 590154.1 31
  164.062 497119.2 26
  165.07 3906997.2 207
  166.0776 80137.6 4
  167.0856 149771.1 7
  168.057 232553.4 12
  169.0649 817291.3 43
  176.0622 710526.8 37
  177.0699 347517.8 18
  178.0778 1124112.2 59
  179.0604 292115.4 15
  179.0853 67754.6 3
  181.0649 66272.7 3
  189.07 1072195.4 56
  190.0778 159713 8
  191.0856 153185.7 8
  196.0521 43663.7 2
  200.0624 79102.2 4
  201.0699 36732.8 1
  202.0777 400608.5 21
  203.086 41040.6 2
  215.0864 74111.6 3
//