MassBank Record: AU219607

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Prednisone; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU219607
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2196

CH$NAME: Prednisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H26O5 CH$EXACT_MASS: 358.1780239 CH$SMILES: C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: CHEBI 8382 CH$LINK: PUBCHEM CID:5865 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N CH$LINK: CHEMSPIDER 5656 CH$LINK: COMPTOX DTXSID4021185
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 17.1-25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.716 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 372.2258 MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0a4i-0019000000-f4bcbe2cea39f49c7f2e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 147.0811 C10H11O+ 1 147.0804 4.58 159.0793 C11H11O+ 1 159.0804 -7.36 171.0804 C12H11O+ 1 171.0804 -0.28 172.1318 C6H20O5+ 1 172.1305 7.45 173.0954 C12H13O+ 1 173.0961 -4.19 181.0849 C10H13O3+ 1 181.0859 -5.83 183.1016 C10H15O3+ 1 183.1016 0.31 197.097 C14H13O+ 1 197.0961 4.55 213.1281 C15H17O+ 1 213.1274 3.28 237.129 C17H17O+ 1 237.1274 6.63 239.1056 C16H15O2+ 1 239.1067 -4.61 253.1244 C17H17O2+ 1 253.1223 8.41 255.1381 C17H19O2+ 1 255.138 0.71 261.1298 C19H17O+ 1 261.1274 9.33 263.1466 C19H19O+ 1 263.143 13.42 265.1591 C19H21O+ 1 265.1587 1.64 267.1398 C18H19O2+ 1 267.138 6.77 268.144 C18H20O2+ 1 268.1458 -6.8 277.161 C20H21O+ 1 277.1587 8.49 281.1539 C19H21O2+ 1 281.1536 1.19 283.1696 C19H23O2+ 1 283.1693 1.33 287.1452 C21H19O+ 1 287.143 7.59 293.1517 C20H21O2+ 1 293.1536 -6.5 295.1698 C20H23O2+ 1 295.1693 2.01 296.1761 C20H24O2+ 1 296.1771 -3.34 297.1476 C19H21O3+ 1 297.1485 -2.95 305.1542 C21H21O2+ 1 305.1536 1.94 306.1602 C21H22O2+ 1 306.1614 -4.17 311.1648 C20H23O3+ 1 311.1642 1.92 313.1824 C20H25O3+ 1 313.1798 8.27 314.1842 C19[13]CH25O3+ 1 314.1837 1.43 323.166 C21H23O3+ 1 323.1642 5.51 324.1678 C20[13]CH23O3+ 1 324.1681 -0.77 341.1769 C21H25O4+ 1 341.1747 6.2 342.1799 C20[13]CH25O4+ 1 342.1786 3.74 359.1881 C21H27O5+ 1 359.1853 7.66 360.1911 C20[13]CH27O5+ 1 360.1892 5.23 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 147.0811 1288 34 159.0793 324 8 171.0804 536 14 172.1318 400 10 173.0954 432 11 181.0849 496 13 183.1016 456 12 197.097 324 8 213.1281 500 13 237.129 816 22 239.1056 324 8 253.1244 496 13 255.1381 404 10 261.1298 544 14 263.1466 404 10 265.1591 1028 27 267.1398 1652 44 268.144 324 8 277.161 596 16 281.1539 472 12 283.1696 496 13 287.1452 312 8 293.1517 472 12 295.1698 2260 61 296.1761 728 19 297.1476 312 8 305.1542 1716 46 306.1602 492 13 311.1648 644 17 313.1824 4060 110 314.1842 964 26 323.166 3376 91 324.1678 744 20 341.1769 10332 280 342.1799 2032 55 359.1881 36772 999 360.1911 9004 244 //