MassBank Record: NA000017



 Cortisone; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000017
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
PUBLICATION: 
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: Cortisone CH$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$EXACT_MASS: 360.1937 CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.587 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2013 MS$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 2.9.1
PK$SPLASH: splash10-03xu-0595000000-68f46b6a7b7dc1feac6e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.0701 C7H9+ 1 93.0699 2.56 105.07 C8H9+ 1 105.0699 0.78 107.0856 C8H11+ 1 107.0855 0.67 109.0646 C7H9O+ 1 109.0648 -1.53 115.0543 C9H7+ 1 115.0542 0.38 117.0698 C9H9+ 1 117.0699 -0.45 119.0856 C9H11+ 1 119.0855 0.92 121.0648 C8H9O+ 1 121.0648 -0.02 121.1014 C9H13+ 1 121.1012 1.74 123.0804 C8H11O+ 1 123.0804 -0.7 128.0626 C10H8+ 1 128.0621 4.5 129.0697 C10H9+ 1 129.0699 -1.11 131.0855 C10H11+ 1 131.0855 -0.2 133.0649 C9H9O+ 1 133.0648 0.53 133.1012 C10H13+ 1 133.1012 0 135.0804 C9H11O+ 1 135.0804 -0.2 135.1168 C10H15+ 1 135.1168 -0.37 137.096 C9H13O+ 1 137.0961 -0.47 139.0754 C8H11O2+ 1 139.0754 0.12 143.0854 C11H11+ 1 143.0855 -0.68 145.0648 C10H9O+ 1 145.0648 0.13 145.1011 C11H13+ 1 145.1012 -0.35 147.0804 C10H11O+ 1 147.0804 -0.2 147.1167 C11H15+ 1 147.1168 -0.78 148.0875 C10H12O+ 1 148.0883 -4.85 149.096 C10H13O+ 1 149.0961 -0.93 151.0753 C9H11O2+ 1 151.0754 -0.45 153.0908 C9H13O2+ 1 153.091 -1.42 155.0855 C12H11+ 1 155.0855 0.06 157.0646 C11H9O+ 1 157.0648 -1.33 157.1012 C12H13+ 1 157.1012 -0.02 159.0804 C11H11O+ 1 159.0804 -0.15 159.1167 C12H15+ 1 159.1168 -0.87 161.0597 C10H9O2+ 1 161.0597 0.21 161.0961 C11H13O+ 1 161.0961 -0.23 163.1117 C11H15O+ 1 163.1117 -0.32 164.1151 C6H16N2O3+ 1 164.1155 -2.68 165.091 C10H13O2+ 1 165.091 0 165.1273 C11H17O+ 1 165.1274 -0.7 167.0856 C13H11+ 1 167.0855 0.23 169.1012 C13H13+ 1 169.1012 0.39 171.0804 C12H11O+ 1 171.0804 -0.38 171.1168 C13H15+ 1 171.1168 -0.08 173.0961 C12H13O+ 1 173.0961 -0.22 175.1117 C12H15O+ 1 175.1117 -0.33 177.0909 C11H13O2+ 1 177.091 -0.47 179.0864 C14H11+ 1 179.0855 4.79 179.1066 C11H15O2+ 1 179.1067 -0.21 181.0857 C10H13O3+ 1 181.0859 -1.34 181.1011 C14H13+ 1 181.1012 -0.49 183.0804 C13H11O+ 1 183.0804 -0.11 183.1167 C14H15+ 1 183.1168 -0.82 185.096 C13H13O+ 1 185.0961 -0.52 185.1326 C14H17+ 1 185.1325 0.76 187.0751 C12H11O2+ 1 187.0754 -1.27 187.1117 C13H15O+ 1 187.1117 -0.42 189.0909 C12H13O2+ 1 189.091 -0.52 189.1272 C13H17O+ 1 189.1274 -0.81 191.1065 C12H15O2+ 1 191.1067 -0.81 193.1014 C15H13+ 1 193.1012 1.25 195.0801 C14H11O+ 1 195.0804 -1.9 195.1167 C15H15+ 1 195.1168 -0.61 197.0961 C14H13O+ 1 197.0961 0.24 197.1322 C15H17+ 1 197.1325 -1.2 199.1116 C14H15O+ 1 199.1117 -0.89 199.1483 C15H19+ 1 199.1481 0.75 201.0909 C13H13O2+ 1 201.091 -0.51 201.1273 C14H17O+ 1 201.1274 -0.47 203.1065 C13H15O2+ 1 203.1067 -0.86 203.1434 C14H19O+ 1 203.143 1.66 205.1011 C16H13+ 1 205.1012 -0.55 205.122 C13H17O2+ 1 205.1223 -1.28 207.1016 C12H15O3+ 1 207.1016 -0.03 207.1168 C16H15+ 1 207.1168 -0.01 209.0961 C15H13O+ 1 209.0961 0.03 209.1166 C12H17O3+ 1 209.1172 -3.16 209.1325 C16H17+ 1 209.1325 -0.08 211.1116 C15H15O+ 1 211.1117 -0.83 211.1481 C16H19+ 1 211.1481 -0.08 213.0906 C14H13O2+ 1 213.091 -1.72 213.1271 C15H17O+ 1 213.1274 -1.25 215.107 C14H15O2+ 1 215.1067 1.42 215.143 C15H19O+ 1 215.143 -0.11 217.1222 C14H17O2+ 1 217.1223 -0.69 219.1169 C17H15+ 1 219.1168 0.35 221.0955 C16H13O+ 1 221.0961 -2.5 221.1324 C17H17+ 1 221.1325 -0.33 223.1116 C16H15O+ 1 223.1117 -0.75 223.1481 C17H19+ 1 223.1481 -0.3 225.1272 C16H17O+ 1 225.1274 -0.85 225.1637 C17H21+ 1 225.1638 -0.14 227.1067 C15H15O2+ 1 227.1067 0.23 227.143 C16H19O+ 1 227.143 -0.07 229.1221 C15H17O2+ 1 229.1223 -0.88 231.1376 C15H19O2+ 1 231.138 -1.38 232.1245 C18H16+ 1 232.1247 -0.52 233.1324 C18H17+ 1 233.1325 -0.25 235.1127 C17H15O+ 1 235.1117 4.22 235.148 C18H19+ 1 235.1481 -0.62 237.1274 C17H17O+ 1 237.1274 0.08 237.1637 C18H21+ 1 237.1638 -0.34 239.1064 C16H15O2+ 1 239.1067 -0.95 239.1429 C17H19O+ 1 239.143 -0.47 239.1794 C18H23+ 1 239.1794 -0.19 240.1461 C12H20N2O3+ 1 240.1468 -2.96 241.1221 C16H17O2+ 1 241.1223 -0.92 241.1585 C17H21O+ 1 241.1587 -0.71 243.1377 C16H19O2+ 1 243.138 -1.09 243.1741 C17H23O+ 1 243.1743 -1.12 245.1172 C15H17O3+ 1 245.1172 -0.09 245.1322 C19H17+ 1 245.1325 -1.14 245.1524 C16H21O2+ 1 245.1536 -4.98 247.1114 C18H15O+ 1 247.1117 -1.51 247.1321 C15H19O3+ 1 247.1329 -2.97 247.1479 C19H19+ 1 247.1481 -0.74 249.1273 C18H17O+ 1 249.1274 -0.55 249.1636 C19H21+ 1 249.1638 -0.83 251.1064 C17H15O2+ 1 251.1067 -1.16 251.143 C18H19O+ 1 251.143 -0.04 251.1793 C19H23+ 1 251.1794 -0.44 253.1224 C17H17O2+ 1 253.1223 0.37 253.1588 C18H21O+ 1 253.1587 0.4 255.1379 C17H19O2+ 1 255.138 -0.03 255.1742 C18H23O+ 1 255.1743 -0.48 257.1535 C17H21O2+ 1 257.1536 -0.6 257.1899 C18H25O+ 1 257.19 -0.28 259.1483 C20H19+ 1 259.1481 0.75 261.1272 C19H17O+ 1 261.1274 -0.6 261.1481 C16H21O3+ 1 261.1485 -1.47 261.1636 C20H21+ 1 261.1638 -0.75 263.1429 C19H19O+ 1 263.143 -0.59 265.1586 C19H21O+ 1 265.1587 -0.46 266.1607 C11H24NO6+ 1 266.1598 3.35 267.1377 C18H19O2+ 1 267.138 -0.98 267.1742 C19H23O+ 1 267.1743 -0.67 268.1415 C13H20N2O4+ 1 268.1418 -0.82 268.1776 C14H24N2O3+ 1 268.1781 -1.99 269.1535 C18H21O2+ 1 269.1536 -0.28 269.1895 C19H25O+ 1 269.19 -1.68 271.1479 C21H19+ 1 271.1481 -1.02 271.1691 C18H23O2+ 1 271.1693 -0.72 273.148 C17H21O3+ 1 273.1485 -1.79 274.1348 C20H18O+ 1 274.1352 -1.68 277.1586 C20H21O+ 1 277.1587 -0.48 279.138 C19H19O2+ 1 279.138 0.12 279.1742 C20H23O+ 1 279.1743 -0.68 280.1772 C15H24N2O3+ 1 280.1781 -3.47 281.1536 C19H21O2+ 1 281.1536 0.14 283.1691 C19H23O2+ 1 283.1693 -0.49 285.1484 C18H21O3+ 1 285.1485 -0.54 285.1847 C19H25O2+ 1 285.1849 -0.78 286.1874 C14H26N2O4+ 1 286.1887 -4.68 289.1585 C21H21O+ 1 289.1587 -0.76 290.1621 C16H22N2O3+ 1 290.1625 -1.34 295.169 C20H23O2+ 1 295.1693 -0.84 296.1722 C15H24N2O4+ 1 296.1731 -2.86 297.1848 C20H25O2+ 1 297.1849 -0.5 298.1883 C15H26N2O4+ 1 298.1887 -1.48 299.1639 C19H23O3+ 1 299.1642 -0.75 301.1796 C19H25O3+ 1 301.1798 -0.73 302.1833 C14H26N2O5+ 1 302.1836 -0.99 303.1589 C18H23O4+ 1 303.1591 -0.68 303.1957 C19H27O3+ 1 303.1955 0.71 307.1691 C21H23O2+ 1 307.1693 -0.59 308.1726 C16H24N2O4+ 1 308.1731 -1.54 313.1796 C20H25O3+ 1 313.1798 -0.7 314.1832 C15H26N2O5+ 1 314.1836 -1.44 315.1952 C20H27O3+ 1 315.1955 -0.97 317.1743 C19H25O4+ 1 317.1747 -1.41 325.1796 C21H25O3+ 1 325.1798 -0.79 326.1829 C16H26N2O5+ 1 326.1836 -2.15 331.1899 C20H27O4+ 1 331.1904 -1.44 343.19 C21H27O4+ 1 343.1904 -1.13 344.1932 C16H28N2O6+ 1 344.1942 -2.95 PK$NUM_PEAK: 174 PK$PEAK: m/z int. rel.int. 93.0701 6761.7 5 105.07 36373.6 32 107.0856 17004.3 15 109.0646 5068.6 4 115.0543 9626.1 8 117.0698 19417.4 17 119.0856 29725.5 26 121.0648 126964.5 112 121.1014 10233.1 9 123.0804 22725 20 128.0626 7250.2 6 129.0697 17268.5 15 131.0855 40170.2 35 133.0649 17624.3 15 133.1012 18782.3 16 135.0804 68457.9 60 135.1168 21986.6 19 137.096 11325.8 10 139.0754 11852.4 10 143.0854 31692.1 28 145.0648 20865.1 18 145.1011 123155.2 108 147.0804 109607.8 96 147.1167 16948.4 14 148.0875 6116.8 5 149.096 23469.9 20 151.0753 24125.1 21 153.0908 16690.7 14 155.0855 21649 19 157.0646 8628.8 7 157.1012 30310.5 26 159.0804 44546 39 159.1167 18987.5 16 161.0597 13046.2 11 161.0961 70259.2 62 163.1117 1129209.2 999 164.1151 33710.4 29 165.091 13529.4 11 165.1273 12796.9 11 167.0856 7346.7 6 169.1012 37543.4 33 171.0804 52078.7 46 171.1168 97263.5 86 173.0961 96753.7 85 175.1117 33301.9 29 177.0909 33126.1 29 179.0864 5366.2 4 179.1066 17314.2 15 181.0857 9985.6 8 181.1011 48701 43 183.0804 9432.4 8 183.1167 42567.4 37 185.096 42256.4 37 185.1326 13244.2 11 187.0751 19131.4 16 187.1117 56293.1 49 189.0909 46811.9 41 189.1272 22248.6 19 191.1065 36915.4 32 193.1014 13400.4 11 195.0801 5519.5 4 195.1167 42025.7 37 197.0961 24667.5 21 197.1322 33745.4 29 199.1116 73456.2 64 199.1483 8382.2 7 201.0909 15824.7 13 201.1273 20745.8 18 203.1065 20875.3 18 203.1434 5854.7 5 205.1011 8143.6 7 205.122 18134.6 16 207.1016 13983.3 12 207.1168 37969.9 33 209.0961 19733.8 17 209.1166 7922.6 7 209.1325 35889.6 31 211.1116 49658.2 43 211.1481 24518.9 21 213.0906 8316.2 7 213.1271 39918.2 35 215.107 12439.7 11 215.143 19175.5 16 217.1222 33031.8 29 219.1169 18996.1 16 221.0955 7847.8 6 221.1324 73887.8 65 223.1116 58953.1 52 223.1481 55806.3 49 225.1272 76243.4 67 225.1637 35324.7 31 227.1067 13698.5 12 227.143 45114.8 39 229.1221 30277.1 26 231.1376 8053.1 7 232.1245 5290.5 4 233.1324 19819.1 17 235.1127 6877.1 6 235.148 50961.3 45 237.1274 61984 54 237.1637 69103.4 61 239.1064 14458 12 239.1429 137857.7 121 239.1794 22978.7 20 240.1461 7993.1 7 241.1221 113004.5 99 241.1585 61054.7 54 243.1377 43574.3 38 243.1741 26500 23 245.1172 7272.4 6 245.1322 15588 13 245.1524 4858.6 4 247.1114 11280.7 9 247.1321 6368.2 5 247.1479 94096.1 83 249.1273 55692 49 249.1636 55922.7 49 251.1064 8725.3 7 251.143 37817.5 33 251.1793 28519.1 25 253.1224 10833.1 9 253.1588 45593.3 40 255.1379 53615.6 47 255.1742 61329.7 54 257.1535 94289.7 83 257.1899 26742.9 23 259.1483 7621 6 261.1272 9618 8 261.1481 31127.7 27 261.1636 61556.1 54 263.1429 60659.6 53 265.1586 441471.5 390 266.1607 19446 17 267.1377 100717.5 89 267.1742 349550.5 309 268.1415 6490.7 5 268.1776 19861.4 17 269.1535 15274.2 13 269.1895 23482.3 20 271.1479 16406 14 271.1691 24597.1 21 273.148 10467.9 9 274.1348 10717.5 9 277.1586 62615.1 55 279.138 20653.5 18 279.1742 224958.9 199 280.1772 10497.6 9 281.1536 46922.8 41 283.1691 469941.2 415 285.1484 58044.1 51 285.1847 254146.2 224 286.1874 12194.9 10 289.1585 145876.9 129 290.1621 10385.3 9 295.169 262223.8 231 296.1722 10422 9 297.1848 199966.6 176 298.1883 8760 7 299.1639 410985.5 363 301.1796 397968.6 352 302.1833 17527.8 15 303.1589 33198.3 29 303.1957 5099.7 4 307.1691 468660.2 414 308.1726 19568.6 17 313.1796 374926.5 331 314.1832 12138.1 10 315.1952 83123.2 73 317.1743 25169.5 22 325.1796 615774.2 544 326.1829 29164.7 25 331.1899 31178 27 343.19 1066948.4 943 344.1932 51709.3 45 //