MassBank Record: NA000005



 Cortisone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000005
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 30%; 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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$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$SPLASH: splash10-03di-0739000000-7dfc743e9e87e63bdbb1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.0699 C7H9+ 1 93.0699 -0.08 105.0698 C8H9+ 1 105.0699 -0.9 107.0854 C8H11+ 1 107.0855 -1.09 119.0855 C9H11+ 1 119.0855 -0.14 121.0647 C8H9O+ 1 121.0648 -0.99 121.1012 C9H13+ 1 121.1012 0.58 123.0803 C8H11O+ 1 123.0804 -1.49 131.0856 C10H11+ 1 131.0855 0.84 133.0647 C9H9O+ 1 133.0648 -0.96 133.1009 C10H13+ 1 133.1012 -1.83 135.0802 C9H11O+ 1 135.0804 -1.65 135.1167 C10H15+ 1 135.1168 -1.15 137.0962 C9H13O+ 1 137.0961 1.13 139.0751 C8H11O2+ 1 139.0754 -1.59 143.0857 C11H11+ 1 143.0855 1.07 145.1009 C11H13+ 1 145.1012 -1.59 147.0803 C10H11O+ 1 147.0804 -1.21 147.1166 C11H15+ 1 147.1168 -1.27 149.0961 C10H13O+ 1 149.0961 0.22 153.0906 C9H13O2+ 1 153.091 -2.35 157.101 C12H13+ 1 157.1012 -1.07 158.1539 C9H20NO+ 1 158.1539 -0.31 159.0803 C11H11O+ 1 159.0804 -1.02 159.1165 C12H15+ 1 159.1168 -1.84 161.0959 C11H13O+ 1 161.0961 -1.01 163.1115 C11H15O+ 1 163.1117 -1.45 165.0906 C10H13O2+ 1 165.091 -2.48 165.1277 C11H17O+ 1 165.1274 1.72 171.0802 C12H11O+ 1 171.0804 -1.25 171.1169 C13H15+ 1 171.1168 0.58 173.0958 C12H13O+ 1 173.0961 -1.58 175.1112 C12H15O+ 1 175.1117 -3.02 177.0903 C11H13O2+ 1 177.091 -4.21 181.1008 C14H13+ 1 181.1012 -1.99 183.1169 C14H15+ 1 183.1168 0.14 185.0957 C13H13O+ 1 185.0961 -2.35 187.1115 C13H15O+ 1 187.1117 -1.48 189.0905 C12H13O2+ 1 189.091 -2.45 189.127 C13H17O+ 1 189.1274 -2.33 191.1058 C12H15O2+ 1 191.1067 -4.32 197.1327 C15H17+ 1 197.1325 1.3 199.1112 C14H15O+ 1 199.1117 -2.81 201.1269 C14H17O+ 1 201.1274 -2.56 207.1018 C12H15O3+ 1 207.1016 1.08 207.1162 C16H15+ 1 207.1168 -2.96 211.1111 C15H15O+ 1 211.1117 -2.93 213.1275 C15H17O+ 1 213.1274 0.32 215.1424 C15H19O+ 1 215.143 -3.15 217.1217 C14H17O2+ 1 217.1223 -2.8 221.132 C17H17+ 1 221.1325 -2 223.1108 C16H15O+ 1 223.1117 -4.19 223.1484 C17H19+ 1 223.1481 1.37 225.1275 C16H17O+ 1 225.1274 0.46 227.1421 C16H19O+ 1 227.143 -4.16 229.1213 C15H17O2+ 1 229.1223 -4.41 237.1636 C18H21+ 1 237.1638 -0.95 239.1425 C17H19O+ 1 239.143 -2.24 239.1788 C18H23+ 1 239.1794 -2.47 241.1217 C16H17O2+ 1 241.1223 -2.37 241.1587 C17H21O+ 1 241.1587 -0.13 243.1378 C16H19O2+ 1 243.138 -0.78 243.1736 C17H23O+ 1 243.1743 -3.01 247.148 C19H19+ 1 247.1481 -0.51 249.1642 C19H21+ 1 249.1638 1.52 253.1576 C18H21O+ 1 253.1587 -4.24 255.137 C17H19O2+ 1 255.138 -3.63 255.174 C18H23O+ 1 255.1743 -1.33 257.153 C17H21O2+ 1 257.1536 -2.53 257.1892 C18H25O+ 1 257.19 -3.04 263.1423 C19H19O+ 1 263.143 -2.82 265.1583 C19H21O+ 1 265.1587 -1.63 267.1378 C18H19O2+ 1 267.138 -0.63 267.174 C19H23O+ 1 267.1743 -1.46 277.1574 C20H21O+ 1 277.1587 -4.56 279.1737 C20H23O+ 1 279.1743 -2.41 283.1688 C19H23O2+ 1 283.1693 -1.61 284.1765 C19H24O2+ 1 284.1771 -2.17 285.1842 C19H25O2+ 1 285.1849 -2.41 289.1587 C21H21O+ 1 289.1587 -0.03 295.1683 C20H23O2+ 1 295.1693 -3.13 297.184 C20H25O2+ 1 297.1849 -2.99 299.1636 C19H23O3+ 1 299.1642 -1.91 301.1793 C19H25O3+ 1 301.1798 -1.68 307.1685 C21H23O2+ 1 307.1693 -2.42 313.1792 C20H25O3+ 1 313.1798 -2.11 315.1941 C20H27O3+ 1 315.1955 -4.5 317.1745 C19H25O4+ 1 317.1747 -0.68 325.1791 C21H25O3+ 1 325.1798 -2.19 343.1897 C21H27O4+ 1 343.1904 -1.85 344.1942 C16H28N2O6+ 1 344.1942 0.14 361.2003 C21H29O5+ 1 361.201 -1.82 PK$NUM_PEAK: 91 PK$PEAK: m/z int. rel.int. 93.0699 8363.1 9 105.0698 20002.8 23 107.0854 11794.2 13 119.0855 10010.5 11 121.0647 69142 79 121.1012 5447.2 6 123.0803 9276.8 10 131.0856 7812.7 9 133.0647 3436.5 3 133.1009 4552.2 5 135.0802 26344.8 30 135.1167 16582.2 19 137.0962 6898.1 7 139.0751 21027.4 24 143.0857 3240.4 3 145.1009 32490.9 37 147.0803 22042.4 25 147.1166 3397.9 3 149.0961 7291.4 8 153.0906 5329 6 157.101 5796.3 6 158.1539 4081.1 4 159.0803 6218.9 7 159.1165 3756.4 4 161.0959 15535.5 17 163.1115 476697.3 551 165.0906 3628 4 165.1277 3004.4 3 171.0802 6249.3 7 171.1169 9792.8 11 173.0958 8798.8 10 175.1112 4840 5 177.0903 3565 4 181.1008 4496.2 5 183.1169 4598.7 5 185.0957 4772 5 187.1115 5648.7 6 189.0905 8316.2 9 189.127 5942.8 6 191.1058 5891.3 6 197.1327 2743.8 3 199.1112 8886.8 10 201.1269 5268.9 6 207.1018 4585.4 5 207.1162 4091.7 4 211.1111 5128.4 5 213.1275 3912.8 4 215.1424 2413.5 2 217.1217 3332.3 3 221.132 6422.4 7 223.1108 2798.6 3 223.1484 6165 7 225.1275 6202.7 7 227.1421 5357.4 6 229.1213 5694.6 6 237.1636 4002.1 4 239.1425 19232.6 22 239.1788 3763.2 4 241.1217 11397.3 13 241.1587 7846.5 9 243.1378 4102.5 4 243.1736 7288.7 8 247.148 6477.2 7 249.1642 4368.9 5 253.1576 4543.5 5 255.137 3778.1 4 255.174 6554.8 7 257.153 12261 14 257.1892 6569.5 7 263.1423 3634.9 4 265.1583 33175.9 38 267.1378 9414.1 10 267.174 37726.1 43 277.1574 4250 4 279.1737 13334.3 15 283.1688 48226.2 55 284.1765 2417.6 2 285.1842 32973.5 38 289.1587 5995.8 6 295.1683 15966 18 297.184 13986.9 16 299.1636 34594.7 39 301.1793 55148.8 63 307.1685 24727.6 28 313.1792 25235.1 29 315.1941 8439.2 9 317.1745 3248.5 3 325.1791 39779.4 45 343.1897 85944.4 99 344.1942 6063.4 7 361.2003 864079.8 999 //