MassBank Record: NA000024



 Cortisone; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000024
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal) AC$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 9.601 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2009 MS$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$SPLASH: splash10-03xu-0594000000-af42943ef156444f3456 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.0695 C7H9+ 1 93.0699 -4.07 105.0698 C8H9+ 1 105.0699 -1.16 107.0854 C8H11+ 1 107.0855 -1.15 115.0539 C9H7+ 1 115.0542 -2.93 117.0699 C9H9+ 1 117.0699 -0.17 119.0853 C9H11+ 1 119.0855 -1.62 121.0647 C8H9O+ 1 121.0648 -0.9 121.1008 C9H13+ 1 121.1012 -2.8 123.0803 C8H11O+ 1 123.0804 -1.31 129.0697 C10H9+ 1 129.0699 -1.14 131.0853 C10H11+ 1 131.0855 -1.39 133.0645 C9H9O+ 1 133.0648 -2.26 133.1011 C10H13+ 1 133.1012 -0.38 135.0802 C9H11O+ 1 135.0804 -2.15 135.1165 C10H15+ 1 135.1168 -2.67 137.0958 C9H13O+ 1 137.0961 -2.16 139.075 C8H11O2+ 1 139.0754 -2.62 143.0853 C11H11+ 1 143.0855 -1.28 145.0648 C10H9O+ 1 145.0648 0.4 145.101 C11H13+ 1 145.1012 -1.45 147.0802 C10H11O+ 1 147.0804 -1.39 147.1164 C11H15+ 1 147.1168 -2.58 149.0959 C10H13O+ 1 149.0961 -1.48 151.0754 C9H11O2+ 1 151.0754 0.31 153.0907 C9H13O2+ 1 153.091 -2.21 155.0854 C12H11+ 1 155.0855 -0.65 157.064 C11H9O+ 1 157.0648 -4.76 157.101 C12H13+ 1 157.1012 -1.41 159.0803 C11H11O+ 1 159.0804 -1.13 159.1169 C12H15+ 1 159.1168 0.54 161.0959 C11H13O+ 1 161.0961 -0.9 163.1115 C11H15O+ 1 163.1117 -1.43 164.1148 C6H16N2O3+ 1 164.1155 -4.33 165.0905 C10H13O2+ 1 165.091 -2.99 165.1272 C11H17O+ 1 165.1274 -0.92 169.1011 C13H13+ 1 169.1012 -0.24 171.0802 C12H11O+ 1 171.0804 -1.21 171.1165 C13H15+ 1 171.1168 -1.7 173.0958 C12H13O+ 1 173.0961 -1.76 175.1114 C12H15O+ 1 175.1117 -1.79 177.0909 C11H13O2+ 1 177.091 -0.79 179.1067 C11H15O2+ 1 179.1067 0.3 181.0851 C10H13O3+ 1 181.0859 -4.71 181.1011 C14H13+ 1 181.1012 -0.65 183.0808 C13H11O+ 1 183.0804 1.99 183.1166 C14H15+ 1 183.1168 -1.47 185.0958 C13H13O+ 1 185.0961 -1.4 185.1324 C14H17+ 1 185.1325 -0.62 187.0749 C12H11O2+ 1 187.0754 -2.25 187.1115 C13H15O+ 1 187.1117 -1.56 189.0909 C12H13O2+ 1 189.091 -0.62 189.1273 C13H17O+ 1 189.1274 -0.34 191.1066 C12H15O2+ 1 191.1067 -0.54 193.1013 C15H13+ 1 193.1012 0.54 195.1167 C15H15+ 1 195.1168 -0.66 197.0957 C14H13O+ 1 197.0961 -2.02 197.1322 C15H17+ 1 197.1325 -1.37 199.1116 C14H15O+ 1 199.1117 -0.49 201.0902 C13H13O2+ 1 201.091 -3.94 201.1267 C14H17O+ 1 201.1274 -3.38 203.1063 C13H15O2+ 1 203.1067 -1.52 205.1224 C13H17O2+ 1 205.1223 0.49 207.1017 C12H15O3+ 1 207.1016 0.51 207.1166 C16H15+ 1 207.1168 -0.88 209.0965 C15H13O+ 1 209.0961 1.78 209.1322 C16H17+ 1 209.1325 -1.48 211.1115 C15H15O+ 1 211.1117 -0.94 211.1478 C16H19+ 1 211.1481 -1.7 213.0902 C14H13O2+ 1 213.091 -3.78 213.1271 C15H17O+ 1 213.1274 -1.53 215.1058 C14H15O2+ 1 215.1067 -3.92 215.1431 C15H19O+ 1 215.143 0.08 217.122 C14H17O2+ 1 217.1223 -1.38 219.1161 C17H15+ 1 219.1168 -3.31 221.1321 C17H17+ 1 221.1325 -1.87 223.1116 C16H15O+ 1 223.1117 -0.84 223.1481 C17H19+ 1 223.1481 -0.12 225.1271 C16H17O+ 1 225.1274 -1.48 225.1636 C17H21+ 1 225.1638 -0.64 227.1061 C15H15O2+ 1 227.1067 -2.49 227.1429 C16H19O+ 1 227.143 -0.78 229.1216 C15H17O2+ 1 229.1223 -3.11 231.1372 C15H19O2+ 1 231.138 -3.07 233.1326 C18H17+ 1 233.1325 0.55 235.1112 C17H15O+ 1 235.1117 -2.46 235.1479 C18H19+ 1 235.1481 -0.81 237.1272 C17H17O+ 1 237.1274 -0.82 237.1635 C18H21+ 1 237.1638 -1.24 239.1061 C16H15O2+ 1 239.1067 -2.37 239.1428 C17H19O+ 1 239.143 -1.06 239.1792 C18H23+ 1 239.1794 -1.1 241.122 C16H17O2+ 1 241.1223 -1.32 241.1584 C17H21O+ 1 241.1587 -1.36 243.1379 C16H19O2+ 1 243.138 -0.3 243.1743 C17H23O+ 1 243.1743 -0.33 245.1326 C19H17+ 1 245.1325 0.51 247.1478 C19H19+ 1 247.1481 -1.28 249.1273 C18H17O+ 1 249.1274 -0.25 249.1636 C19H21+ 1 249.1638 -0.65 251.1425 C18H19O+ 1 251.143 -2.19 251.1791 C19H23+ 1 251.1794 -1.25 253.1225 C17H17O2+ 1 253.1223 0.7 253.1581 C18H21O+ 1 253.1587 -2.17 255.1378 C17H19O2+ 1 255.138 -0.44 255.1742 C18H23O+ 1 255.1743 -0.6 257.1532 C17H21O2+ 1 257.1536 -1.57 257.1892 C18H25O+ 1 257.19 -3.14 261.1266 C19H17O+ 1 261.1274 -2.86 261.1482 C16H21O3+ 1 261.1485 -1.39 261.1634 C20H21+ 1 261.1638 -1.61 263.1428 C19H19O+ 1 263.143 -0.98 264.1515 C19H20O+ 1 264.1509 2.43 265.1584 C19H21O+ 1 265.1587 -1.2 267.1376 C18H19O2+ 1 267.138 -1.5 267.174 C19H23O+ 1 267.1743 -1.19 269.1901 C19H25O+ 1 269.19 0.41 271.1478 C21H19+ 1 271.1481 -1.31 271.1685 C18H23O2+ 1 271.1693 -2.7 277.158 C20H21O+ 1 277.1587 -2.66 279.1378 C19H19O2+ 1 279.138 -0.42 279.1739 C20H23O+ 1 279.1743 -1.65 281.1532 C19H21O2+ 1 281.1536 -1.6 281.1895 C20H25O+ 1 281.19 -1.74 283.1688 C19H23O2+ 1 283.1693 -1.57 284.1771 C19H24O2+ 1 284.1771 0.1 285.1482 C18H21O3+ 1 285.1485 -1.09 285.1845 C19H25O2+ 1 285.1849 -1.55 289.1582 C21H21O+ 1 289.1587 -1.75 295.1687 C20H23O2+ 1 295.1693 -1.86 297.1843 C20H25O2+ 1 297.1849 -2.05 299.1636 C19H23O3+ 1 299.1642 -1.8 300.1714 C19H24O3+ 1 300.172 -2.15 301.1793 C19H25O3+ 1 301.1798 -1.58 303.1585 C18H23O4+ 1 303.1591 -2.04 307.1687 C21H23O2+ 1 307.1693 -1.68 313.1792 C20H25O3+ 1 313.1798 -1.83 314.1824 C15H26N2O5+ 1 314.1836 -3.83 315.1947 C20H27O3+ 1 315.1955 -2.4 317.1743 C19H25O4+ 1 317.1747 -1.5 325.1792 C21H25O3+ 1 325.1798 -1.99 331.1894 C20H27O4+ 1 331.1904 -2.86 343.1895 C21H27O4+ 1 343.1904 -2.46 344.1947 C16H28N2O6+ 1 344.1942 1.38 PK$NUM_PEAK: 143 PK$PEAK: m/z int. rel.int. 93.0695 2062.8 7 105.0698 8109.6 29 107.0854 4547.4 16 115.0539 3027.1 10 117.0699 4275.9 15 119.0853 7718.6 27 121.0647 32783.4 117 121.1008 2669.7 9 123.0803 5617.3 20 129.0697 2682.4 9 131.0853 9324.8 33 133.0645 5119.5 18 133.1011 4049.6 14 135.0802 18034.4 64 135.1165 6268.3 22 137.0958 2795.5 10 139.075 4594.4 16 143.0853 8254.1 29 145.0648 4294.8 15 145.101 28136.1 101 147.0802 26114.1 93 147.1164 2818.1 10 149.0959 6603.9 23 151.0754 4147.2 14 153.0907 3743.9 13 155.0854 5444.7 19 157.064 3190.9 11 157.101 7006.2 25 159.0803 12202.9 43 159.1169 5464.3 19 161.0959 17795.4 64 163.1115 277583 999 164.1148 2195.5 7 165.0905 2705.5 9 165.1272 3006.7 10 169.1011 8910.7 32 171.0802 12918.3 46 171.1165 23050.6 82 173.0958 22589.1 81 175.1114 5666.4 20 177.0909 10071.3 36 179.1067 3664.1 13 181.0851 1949.4 7 181.1011 11512.3 41 183.0808 3131.3 11 183.1166 10457.6 37 185.0958 12179.2 43 185.1324 3602.2 12 187.0749 4304.1 15 187.1115 13604.7 48 189.0909 11913.9 42 189.1273 5794.8 20 191.1066 9494.1 34 193.1013 3596.1 12 195.1167 10930 39 197.0957 6118.2 22 197.1322 7572.2 27 199.1116 17627.7 63 201.0902 3943 14 201.1267 5499.6 19 203.1063 4864.2 17 205.1224 4986.9 17 207.1017 3281.8 11 207.1166 8471.5 30 209.0965 5715.6 20 209.1322 8534.9 30 211.1115 12059.9 43 211.1478 7635.7 27 213.0902 1933.7 6 213.1271 10321.3 37 215.1058 3598.5 12 215.1431 3979.7 14 217.122 7744.9 27 219.1161 5187.8 18 221.1321 18429.7 66 223.1116 13457.7 48 223.1481 14461.8 52 225.1271 19337.9 69 225.1636 6696.2 24 227.1061 4738.7 17 227.1429 9559 34 229.1216 8748.7 31 231.1372 1794.8 6 233.1326 4299.6 15 235.1112 2312.9 8 235.1479 14479.2 52 237.1272 15327.6 55 237.1635 15863 57 239.1061 3182.7 11 239.1428 36152.9 130 239.1792 7721.7 27 241.122 24702 88 241.1584 14532 52 243.1379 9941.6 35 243.1743 6700.8 24 245.1326 4897 17 247.1478 22800.5 82 249.1273 13136 47 249.1636 14369.8 51 251.1425 8456.9 30 251.1791 7009.3 25 253.1225 2005.5 7 253.1581 12375 44 255.1378 17109.7 61 255.1742 16836.3 60 257.1532 18725.7 67 257.1892 6467.9 23 261.1266 3687.6 13 261.1482 7035.1 25 261.1634 12101.4 43 263.1428 15137.7 54 264.1515 1622.1 5 265.1584 113756.9 409 267.1376 24980 89 267.174 88837.4 319 269.1901 7102.7 25 271.1478 3173.9 11 271.1685 4209 15 277.158 14264.9 51 279.1378 5082.5 18 279.1739 54847 197 281.1532 13325.4 47 281.1895 1737 6 283.1688 118224.6 425 284.1771 5546.7 19 285.1482 14274.8 51 285.1845 63553.1 228 289.1582 34376.2 123 295.1687 60317.8 217 297.1843 51138.2 184 299.1636 104490.2 376 300.1714 7466.5 26 301.1793 94067.1 338 303.1585 7274.8 26 307.1687 108276.3 389 313.1792 87284 314 314.1824 2019.3 7 315.1947 18344.1 66 317.1743 7783.5 28 325.1792 143458.9 516 331.1894 5859.3 21 343.1895 240547.6 865 344.1947 5733.4 20 //