MassBank Record: NA000022



 Cortisone; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000022
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal) AC$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$SPLASH: splash10-03xu-0595000000-797d62ac97eb0f06b655 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.0697 C7H9+ 1 93.0699 -2.18 105.0699 C8H9+ 1 105.0699 -0.22 107.0855 C8H11+ 1 107.0855 0.2 109.0644 C7H9O+ 1 109.0648 -3.87 115.0542 C9H7+ 1 115.0542 0.12 117.0697 C9H9+ 1 117.0699 -1.67 119.0854 C9H11+ 1 119.0855 -1.17 121.0647 C8H9O+ 1 121.0648 -0.65 121.101 C9H13+ 1 121.1012 -1.48 123.0802 C8H11O+ 1 123.0804 -1.99 128.0623 C10H8+ 1 128.0621 1.63 129.0699 C10H9+ 1 129.0699 0.4 130.0773 C10H10+ 1 130.0777 -3.38 131.0854 C10H11+ 1 131.0855 -0.93 133.0646 C9H9O+ 1 133.0648 -1.34 133.101 C10H13+ 1 133.1012 -1.06 135.0803 C9H11O+ 1 135.0804 -1.02 135.1166 C10H15+ 1 135.1168 -1.88 137.0961 C9H13O+ 1 137.0961 0.29 139.0754 C8H11O2+ 1 139.0754 0.34 143.0854 C11H11+ 1 143.0855 -1.06 145.0648 C10H9O+ 1 145.0648 -0.23 145.101 C11H13+ 1 145.1012 -0.92 147.0803 C10H11O+ 1 147.0804 -1.28 147.1166 C11H15+ 1 147.1168 -1.44 148.0876 C10H12O+ 1 148.0883 -4.17 149.096 C10H13O+ 1 149.0961 -0.67 151.0752 C9H11O2+ 1 151.0754 -1.11 153.091 C9H13O2+ 1 153.091 -0.32 155.0855 C12H11+ 1 155.0855 -0.35 157.0645 C11H9O+ 1 157.0648 -1.75 157.101 C12H13+ 1 157.1012 -0.93 159.0803 C11H11O+ 1 159.0804 -0.94 159.1167 C12H15+ 1 159.1168 -1.09 161.096 C11H13O+ 1 161.0961 -0.33 163.1116 C11H15O+ 1 163.1117 -0.96 164.1148 C6H16N2O3+ 1 164.1155 -4.33 165.0911 C10H13O2+ 1 165.091 0.34 165.1275 C11H17O+ 1 165.1274 0.93 167.0856 C13H11+ 1 167.0855 0.42 169.1009 C13H13+ 1 169.1012 -1.41 171.0802 C12H11O+ 1 171.0804 -1.21 171.1167 C13H15+ 1 171.1168 -0.63 173.0958 C12H13O+ 1 173.0961 -1.41 175.1117 C12H15O+ 1 175.1117 -0.22 177.0908 C11H13O2+ 1 177.091 -0.97 179.0855 C14H11+ 1 179.0855 -0.23 179.1067 C11H15O2+ 1 179.1067 0.3 181.086 C10H13O3+ 1 181.0859 0.34 181.101 C14H13+ 1 181.1012 -0.91 183.0802 C13H11O+ 1 183.0804 -1.18 183.1167 C14H15+ 1 183.1168 -0.47 185.096 C13H13O+ 1 185.0961 -0.33 185.1318 C14H17+ 1 185.1325 -3.59 187.0752 C12H11O2+ 1 187.0754 -0.86 187.1116 C13H15O+ 1 187.1117 -0.58 189.0909 C12H13O2+ 1 189.091 -0.46 189.1274 C13H17O+ 1 189.1274 0.31 191.1066 C12H15O2+ 1 191.1067 -0.06 193.1008 C15H13+ 1 193.1012 -2.06 195.1168 C15H15+ 1 195.1168 0.04 197.096 C14H13O+ 1 197.0961 -0.63 197.1326 C15H17+ 1 197.1325 0.64 199.1116 C14H15O+ 1 199.1117 -0.49 201.0905 C13H13O2+ 1 201.091 -2.73 201.127 C14H17O+ 1 201.1274 -1.94 203.1064 C13H15O2+ 1 203.1067 -1.44 205.1223 C13H17O2+ 1 205.1223 -0.26 207.101 C12H15O3+ 1 207.1016 -2.51 207.1167 C16H15+ 1 207.1168 -0.44 209.0963 C15H13O+ 1 209.0961 0.83 209.1322 C16H17+ 1 209.1325 -1.26 211.1118 C15H15O+ 1 211.1117 0.07 211.1481 C16H19+ 1 211.1481 -0.33 213.0911 C14H13O2+ 1 213.091 0.51 213.1275 C15H17O+ 1 213.1274 0.55 215.1068 C14H15O2+ 1 215.1067 0.83 215.1437 C15H19O+ 1 215.143 2.85 217.1226 C14H17O2+ 1 217.1223 1.57 219.1167 C17H15+ 1 219.1168 -0.59 221.1325 C17H17+ 1 221.1325 -0.01 223.1117 C16H15O+ 1 223.1117 -0.22 223.148 C17H19+ 1 223.1481 -0.39 225.1272 C16H17O+ 1 225.1274 -0.94 225.1638 C17H21+ 1 225.1638 -0.03 227.1065 C15H15O2+ 1 227.1067 -0.61 227.1428 C16H19O+ 1 227.143 -0.91 229.1222 C15H17O2+ 1 229.1223 -0.44 231.1371 C15H19O2+ 1 231.138 -3.87 233.1321 C18H17+ 1 233.1325 -1.48 235.1119 C17H15O+ 1 235.1117 0.65 235.1481 C18H19+ 1 235.1481 -0.16 237.1272 C17H17O+ 1 237.1274 -0.69 237.1637 C18H21+ 1 237.1638 -0.22 239.106 C16H15O2+ 1 239.1067 -2.56 239.1428 C17H19O+ 1 239.143 -0.93 239.1795 C18H23+ 1 239.1794 0.31 241.1221 C16H17O2+ 1 241.1223 -0.88 241.1585 C17H21O+ 1 241.1587 -0.73 243.1377 C16H19O2+ 1 243.138 -0.92 243.1737 C17H23O+ 1 243.1743 -2.53 245.1325 C19H17+ 1 245.1325 0.01 247.1479 C19H19+ 1 247.1481 -0.72 249.1272 C18H17O+ 1 249.1274 -0.62 249.1637 C19H21+ 1 249.1638 -0.41 251.1429 C18H19O+ 1 251.143 -0.61 251.1794 C19H23+ 1 251.1794 -0.16 253.1217 C17H17O2+ 1 253.1223 -2.32 253.1586 C18H21O+ 1 253.1587 -0.24 255.1378 C17H19O2+ 1 255.138 -0.56 255.1742 C18H23O+ 1 255.1743 -0.54 257.1534 C17H21O2+ 1 257.1536 -0.97 257.1899 C18H25O+ 1 257.19 -0.53 261.1272 C19H17O+ 1 261.1274 -0.88 261.1482 C16H21O3+ 1 261.1485 -1.27 261.1637 C20H21+ 1 261.1638 -0.21 263.1429 C19H19O+ 1 263.143 -0.4 264.15 C19H20O+ 1 264.1509 -3.12 265.1585 C19H21O+ 1 265.1587 -0.74 267.1378 C18H19O2+ 1 267.138 -0.7 267.1741 C19H23O+ 1 267.1743 -0.85 269.1895 C19H25O+ 1 269.19 -1.74 271.1477 C21H19+ 1 271.1481 -1.42 271.1697 C18H23O2+ 1 271.1693 1.69 277.1584 C20H21O+ 1 277.1587 -1.23 279.1382 C19H19O2+ 1 279.138 0.89 279.174 C20H23O+ 1 279.1743 -1.1 281.1532 C19H21O2+ 1 281.1536 -1.49 281.1889 C20H25O+ 1 281.19 -3.91 283.169 C19H23O2+ 1 283.1693 -1.04 284.1774 C19H24O2+ 1 284.1771 1.18 285.1481 C18H21O3+ 1 285.1485 -1.41 285.1846 C19H25O2+ 1 285.1849 -1.12 289.1583 C21H21O+ 1 289.1587 -1.23 295.1689 C20H23O2+ 1 295.1693 -1.14 297.1845 C20H25O2+ 1 297.1849 -1.54 299.1638 C19H23O3+ 1 299.1642 -1.19 300.1707 C19H24O3+ 1 300.172 -4.48 301.1795 C19H25O3+ 1 301.1798 -1.07 303.1588 C18H23O4+ 1 303.1591 -0.84 307.1689 C21H23O2+ 1 307.1693 -1.29 313.1793 C20H25O3+ 1 313.1798 -1.54 314.1839 C15H26N2O5+ 1 314.1836 0.73 315.1948 C20H27O3+ 1 315.1955 -2.01 317.1744 C19H25O4+ 1 317.1747 -0.92 325.1793 C21H25O3+ 1 325.1798 -1.7 331.1893 C20H27O4+ 1 331.1904 -3.42 343.1897 C21H27O4+ 1 343.1904 -2.1 344.1931 C16H28N2O6+ 1 344.1942 -3.14 PK$NUM_PEAK: 149 PK$PEAK: m/z int. rel.int. 93.0697 5134 7 105.0699 25730.2 39 107.0855 9768.6 14 109.0644 2746.5 4 115.0542 6411.9 9 117.0697 10701.5 16 119.0854 17242.4 26 121.0647 70227.3 107 121.101 6781.7 10 123.0802 11536.5 17 128.0623 5959.3 9 129.0699 8981.3 13 130.0773 2733.5 4 131.0854 22073.1 33 133.0646 13398.8 20 133.101 10723.2 16 135.0803 41572.3 63 135.1166 12846.3 19 137.0961 10300.1 15 139.0754 6481.6 9 143.0854 16699.5 25 145.0648 9423.6 14 145.101 68722.9 105 147.0803 65992.1 100 147.1166 9017.4 13 148.0876 5902.5 9 149.096 13341.3 20 151.0752 11917.4 18 153.091 9075.3 13 155.0855 14642.7 22 157.0645 4439 6 157.101 17682.2 27 159.0803 26826.2 41 159.1167 13817 21 161.096 42088.1 64 163.1116 652985.9 999 164.1148 11594.5 17 165.0911 8043.5 12 165.1275 6943.2 10 167.0856 3372.8 5 169.1009 18274 27 171.0802 35710.4 54 171.1167 59072.4 90 173.0958 55275.4 84 175.1117 18924.1 28 177.0908 25150.1 38 179.0855 4073.8 6 179.1067 10001.8 15 181.086 8064.7 12 181.101 24935.6 38 183.0802 4059.2 6 183.1167 18749.8 28 185.096 26688.9 40 185.1318 5911.4 9 187.0752 9040.5 13 187.1116 31756.3 48 189.0909 27439.4 41 189.1274 11598.3 17 191.1066 26662.7 40 193.1008 8223.4 12 195.1168 28880.5 44 197.096 14871.3 22 197.1326 17759.9 27 199.1116 47750.7 73 201.0905 8716.4 13 201.127 15484.1 23 203.1064 10777.2 16 205.1223 11018 16 207.101 9796.6 14 207.1167 25714.3 39 209.0963 12830.5 19 209.1322 20046 30 211.1118 30603.7 46 211.1481 12811.3 19 213.0911 5879.3 8 213.1275 23178.2 35 215.1068 7561.3 11 215.1437 7795.7 11 217.1226 16349.1 25 219.1167 11813.4 18 221.1325 41976.8 64 223.1117 36141.2 55 223.148 32851.7 50 225.1272 49154.5 75 225.1638 17274.9 26 227.1065 10008.9 15 227.1428 24411 37 229.1222 20156.5 30 231.1371 3498.7 5 233.1321 9983.3 15 235.1119 5550.2 8 235.1481 31236.6 47 237.1272 38748.1 59 237.1637 34532.5 52 239.106 6866.6 10 239.1428 92761.8 141 239.1795 14309.5 21 241.1221 59023.9 90 241.1585 35740.2 54 243.1377 18824.8 28 243.1737 17579.1 26 245.1325 8287 12 247.1479 53293.3 81 249.1272 35195.7 53 249.1637 32987.8 50 251.1429 21237.7 32 251.1794 15078.8 23 253.1217 5732.5 8 253.1586 23992.9 36 255.1378 33518.2 51 255.1742 36837.6 56 257.1534 56546.4 86 257.1899 12969.1 19 261.1272 10207.4 15 261.1482 17027.3 26 261.1637 34172.5 52 263.1429 34217.5 52 264.15 3869.9 5 265.1585 269561.9 412 267.1378 55866.2 85 267.1741 213870.9 327 269.1895 14402.3 22 271.1477 8833.7 13 271.1697 9983.9 15 277.1584 37214.5 56 279.1382 12443.4 19 279.174 127764 195 281.1532 27906 42 281.1889 4337 6 283.169 263839.2 403 284.1774 10849.6 16 285.1481 33150.2 50 285.1846 150148.8 229 289.1583 82260.4 125 295.1689 146884.4 224 297.1845 120995.5 185 299.1638 252593.1 386 300.1707 12394.2 18 301.1795 231554.8 354 303.1588 16219.3 24 307.1689 274937.4 420 313.1793 204321.4 312 314.1839 6567.2 10 315.1948 50581.4 77 317.1744 19572.9 29 325.1793 341181.4 521 331.1893 13651 20 343.1897 592128.1 905 344.1931 18895.2 28 //