MassBank Record: NA000004



 Cortisone; LC-ESI-ITFT; MS2; CE: 25%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000004
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 25%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal) AC$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 9.574 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$SPLASH: splash10-03di-0489000000-a294f809b8ff62a990dc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.07 C7H9+ 1 93.0699 1.15 105.07 C8H9+ 1 105.0699 0.84 107.0855 C8H11+ 1 107.0855 -0.09 117.0699 C9H9+ 1 117.0699 0.28 119.0857 C9H11+ 1 119.0855 1.14 121.0648 C8H9O+ 1 121.0648 0.34 121.1012 C9H13+ 1 121.1012 0.01 123.0804 C8H11O+ 1 123.0804 -0.13 129.0697 C10H9+ 1 129.0699 -1.35 131.0855 C10H11+ 1 131.0855 -0.44 133.065 C9H9O+ 1 133.0648 1.33 133.1013 C10H13+ 1 133.1012 0.92 135.0805 C9H11O+ 1 135.0804 0.16 135.1168 C10H15+ 1 135.1168 -0.47 137.096 C9H13O+ 1 137.0961 -0.54 139.0757 C8H11O2+ 1 139.0754 2.36 143.0854 C11H11+ 1 143.0855 -0.64 145.0648 C10H9O+ 1 145.0648 0.36 145.1012 C11H13+ 1 145.1012 0.09 147.0804 C10H11O+ 1 147.0804 -0.17 147.1168 C11H15+ 1 147.1168 0.08 148.0885 C10H12O+ 1 148.0883 1.36 149.0962 C10H13O+ 1 149.0961 0.73 151.0753 C9H11O2+ 1 151.0754 -0.25 153.091 C9H13O2+ 1 153.091 0.04 155.0856 C12H11+ 1 155.0855 0.2 157.0648 C11H9O+ 1 157.0648 -0.14 157.1014 C12H13+ 1 157.1012 1.65 159.0804 C11H11O+ 1 159.0804 -0.54 159.117 C12H15+ 1 159.1168 1.32 161.0597 C10H9O2+ 1 161.0597 -0.1 161.0961 C11H13O+ 1 161.0961 0.13 163.1117 C11H15O+ 1 163.1117 -0.05 165.0909 C10H13O2+ 1 165.091 -0.54 165.1272 C11H17O+ 1 165.1274 -1.05 169.1012 C13H13+ 1 169.1012 0.03 171.0805 C12H11O+ 1 171.0804 0.09 171.1169 C13H15+ 1 171.1168 0.31 173.0961 C12H13O+ 1 173.0961 0.19 175.1118 C12H15O+ 1 175.1117 0.29 177.0911 C11H13O2+ 1 177.091 0.79 179.1067 C11H15O2+ 1 179.1067 0.37 181.0861 C10H13O3+ 1 181.0859 0.78 181.1011 C14H13+ 1 181.1012 -0.64 183.0803 C13H11O+ 1 183.0804 -0.57 183.1169 C14H15+ 1 183.1168 0.55 185.0961 C13H13O+ 1 185.0961 -0.04 185.1323 C14H17+ 1 185.1325 -0.83 187.0754 C12H11O2+ 1 187.0754 0.11 187.1118 C13H15O+ 1 187.1117 0.31 189.0909 C12H13O2+ 1 189.091 -0.43 189.1276 C13H17O+ 1 189.1274 1.06 191.1066 C12H15O2+ 1 191.1067 -0.17 193.101 C15H13+ 1 193.1012 -0.97 195.1169 C15H15+ 1 195.1168 0.45 197.0961 C14H13O+ 1 197.0961 0.02 197.1324 C15H17+ 1 197.1325 -0.56 199.1117 C14H15O+ 1 199.1117 -0.13 201.0912 C13H13O2+ 1 201.091 0.82 201.1274 C14H17O+ 1 201.1274 -0.13 203.1071 C13H15O2+ 1 203.1067 1.95 205.1221 C13H17O2+ 1 205.1223 -1.04 207.1017 C12H15O3+ 1 207.1016 0.42 207.1169 C16H15+ 1 207.1168 0.28 209.0959 C15H13O+ 1 209.0961 -0.92 209.1323 C16H17+ 1 209.1325 -0.81 211.1116 C15H15O+ 1 211.1117 -0.54 211.148 C16H19+ 1 211.1481 -0.66 213.091 C14H13O2+ 1 213.091 0.15 213.1274 C15H17O+ 1 213.1274 0.18 215.1063 C14H15O2+ 1 215.1067 -1.69 215.1428 C15H19O+ 1 215.143 -1.17 217.1221 C14H17O2+ 1 217.1223 -0.83 219.102 C13H15O3+ 1 219.1016 1.86 219.1165 C17H15+ 1 219.1168 -1.47 221.1324 C17H17+ 1 221.1325 -0.28 223.1116 C16H15O+ 1 223.1117 -0.71 223.1482 C17H19+ 1 223.1481 0.42 225.1271 C16H17O+ 1 225.1274 -1.09 225.1638 C17H21+ 1 225.1638 -0.12 227.1067 C15H15O2+ 1 227.1067 0.38 227.143 C16H19O+ 1 227.143 -0.33 229.1222 C15H17O2+ 1 229.1223 -0.54 231.1381 C15H19O2+ 1 231.138 0.67 233.1324 C18H17+ 1 233.1325 -0.53 235.1481 C18H19+ 1 235.1481 0 237.1274 C17H17O+ 1 237.1274 -0.08 237.1637 C18H21+ 1 237.1638 -0.18 239.106 C16H15O2+ 1 239.1067 -2.72 239.143 C17H19O+ 1 239.143 -0.26 239.1797 C18H23+ 1 239.1794 1.04 241.1222 C16H17O2+ 1 241.1223 -0.47 241.1586 C17H21O+ 1 241.1587 -0.38 243.1378 C16H19O2+ 1 243.138 -0.53 243.1742 C17H23O+ 1 243.1743 -0.69 245.1173 C15H17O3+ 1 245.1172 0.33 245.1324 C19H17+ 1 245.1325 -0.22 247.1482 C19H19+ 1 247.1481 0.23 249.1277 C18H17O+ 1 249.1274 1.06 249.1637 C19H21+ 1 249.1638 -0.13 251.1073 C17H15O2+ 1 251.1067 2.37 251.1432 C18H19O+ 1 251.143 0.51 251.1793 C19H23+ 1 251.1794 -0.43 253.1586 C18H21O+ 1 253.1587 -0.33 255.1377 C17H19O2+ 1 255.138 -0.94 255.1742 C18H23O+ 1 255.1743 -0.62 257.1536 C17H21O2+ 1 257.1536 0.08 257.19 C18H25O+ 1 257.19 0.05 261.1273 C19H17O+ 1 261.1274 -0.29 261.1483 C16H21O3+ 1 261.1485 -0.92 261.1637 C20H21+ 1 261.1638 -0.32 263.1431 C19H19O+ 1 263.143 0.31 265.1587 C19H21O+ 1 265.1587 -0.13 267.1378 C18H19O2+ 1 267.138 -0.63 267.1742 C19H23O+ 1 267.1743 -0.43 269.1536 C18H21O2+ 1 269.1536 0.09 269.1901 C19H25O+ 1 269.19 0.4 271.1476 C21H19+ 1 271.1481 -1.98 271.1688 C18H23O2+ 1 271.1693 -1.79 273.1478 C17H21O3+ 1 273.1485 -2.61 274.1348 C20H18O+ 1 274.1352 -1.38 277.1587 C20H21O+ 1 277.1587 0.17 279.1382 C19H19O2+ 1 279.138 0.79 279.1743 C20H23O+ 1 279.1743 -0.23 281.1537 C19H21O2+ 1 281.1536 0.28 281.1898 C20H25O+ 1 281.19 -0.61 283.1692 C19H23O2+ 1 283.1693 -0.1 284.1772 C19H24O2+ 1 284.1771 0.4 285.1485 C18H21O3+ 1 285.1485 -0.03 285.1848 C19H25O2+ 1 285.1849 -0.38 289.1586 C21H21O+ 1 289.1587 -0.45 295.1692 C20H23O2+ 1 295.1693 -0.34 297.1848 C20H25O2+ 1 297.1849 -0.21 299.1641 C19H23O3+ 1 299.1642 -0.38 300.1724 C19H24O3+ 1 300.172 1.51 301.1797 C19H25O3+ 1 301.1798 -0.26 303.159 C18H23O4+ 1 303.1591 -0.32 303.1947 C19H27O3+ 1 303.1955 -2.66 307.1692 C21H23O2+ 1 307.1693 -0.24 313.1797 C20H25O3+ 1 313.1798 -0.35 315.1954 C20H27O3+ 1 315.1955 -0.34 317.1745 C19H25O4+ 1 317.1747 -0.77 325.1797 C21H25O3+ 1 325.1798 -0.22 331.1901 C20H27O4+ 1 331.1904 -0.85 343.1902 C21H27O4+ 1 343.1904 -0.61 344.1931 C16H28N2O6+ 1 344.1942 -3.05 361.2008 C21H29O5+ 1 361.201 -0.55 PK$NUM_PEAK: 147 PK$PEAK: m/z int. rel.int. 93.07 4661.7 3 105.07 33179.2 21 107.0855 13780.6 9 117.0699 13636.5 8 119.0857 26274.6 17 121.0648 101977.2 67 121.1012 11713.6 7 123.0804 15159.9 9 129.0697 10797.6 7 131.0855 24154 15 133.065 11363.9 7 133.1013 12059.5 7 135.0805 49467.9 32 135.1168 16438.3 10 137.096 8793.8 5 139.0757 9289.3 6 143.0854 22373.3 14 145.0648 10888.8 7 145.1012 90304.6 59 147.0804 80340.5 52 147.1168 11390.5 7 148.0885 4017.7 2 149.0962 18239.8 12 151.0753 19467.9 12 153.091 12723.7 8 155.0856 14301.7 9 157.0648 4493.7 2 157.1014 16960.3 11 159.0804 33388.8 22 159.117 16435.1 10 161.0597 7430.2 4 161.0961 56409.9 37 163.1117 909805.6 599 165.0909 11285.4 7 165.1272 12318.4 8 169.1012 19161.8 12 171.0805 40399.2 26 171.1169 70255.1 46 173.0961 70800.2 46 175.1118 26897.2 17 177.0911 30459 20 179.1067 13529.4 8 181.0861 15570.2 10 181.1011 32480.1 21 183.0803 6010.7 3 183.1169 26973.1 17 185.0961 31963.2 21 185.1323 9158.5 6 187.0754 11937.7 7 187.1118 40319.8 26 189.0909 36771.9 24 189.1276 12329.4 8 191.1066 38723.2 25 193.101 9645.2 6 195.1169 26197.7 17 197.0961 19214.3 12 197.1324 20315.2 13 199.1117 65396.6 43 201.0912 13598.5 8 201.1274 15895.9 10 203.1071 13031.5 8 205.1221 14893.7 9 207.1017 11058.3 7 207.1169 32680.4 21 209.0959 13995.5 9 209.1323 27946.3 18 211.1116 30775.4 20 211.148 16587.8 10 213.091 7095.9 4 213.1274 29550.6 19 215.1063 9879.9 6 215.1428 11122.3 7 217.1221 22975.8 15 219.102 5316.1 3 219.1165 11718.3 7 221.1324 39436.9 26 223.1116 49590.4 32 223.1482 47085.1 31 225.1271 56167 37 225.1638 23596.5 15 227.1067 10555.8 6 227.143 30994.9 20 229.1222 23177.8 15 231.1381 6944.7 4 233.1324 10596 6 235.1481 34810.2 22 237.1274 50364 33 237.1637 48825.1 32 239.106 9677 6 239.143 113264.5 74 239.1797 17707.2 11 241.1222 92679.1 61 241.1586 51923.1 34 243.1378 31725.9 20 243.1742 16268 10 245.1173 6430.5 4 245.1324 12094 7 247.1482 69518.5 45 249.1277 39681 26 249.1637 45460.3 29 251.1073 4108 2 251.1432 34761.7 22 251.1793 19985.4 13 253.1586 34926.3 23 255.1377 52440.3 34 255.1742 43040.2 28 257.1536 79313.4 52 257.19 19575.4 12 261.1273 7418.1 4 261.1483 24630.5 16 261.1637 48254.4 31 263.1431 49820.4 32 265.1587 376084 247 267.1378 83478.5 55 267.1742 303321.1 199 269.1536 9918.3 6 269.1901 24490.2 16 271.1476 9807.5 6 271.1688 15160.7 9 273.1478 6275.7 4 274.1348 5915.4 3 277.1587 51643.6 34 279.1382 17290.8 11 279.1743 203963 134 281.1537 37931.2 25 281.1898 5548.3 3 283.1692 423487.2 279 284.1772 15052.6 9 285.1485 43811.1 28 285.1848 262076.5 172 289.1586 128658.6 84 295.1692 228136.1 150 297.1848 187411.9 123 299.1641 316911 208 300.1724 13534.7 8 301.1797 355200.5 234 303.159 28380.7 18 303.1947 8656.9 5 307.1692 427251.8 281 313.1797 349097.9 230 315.1954 82004.2 54 317.1745 24512.8 16 325.1797 604944.1 398 331.1901 28584.9 18 343.1902 1245154.2 820 344.1931 14320.6 9 361.2008 1515177.6 999 //