MassBank Record: AU219609



 Prednisone; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU219609
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$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$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01 formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 372.2259 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$SPLASH: splash10-007a-0690000000-1094ed2c88108ca1bf1f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0856 C9H11+ 1 119.0855 0.59 121.0653 C8H9O+ 1 121.0648 4.03 123.0818 C8H11O+ 1 123.0804 11.4 133.0661 C9H9O+ 1 133.0648 9.63 135.0809 C9H11O+ 1 135.0804 3.21 137.0616 C8H9O2+ 1 137.0597 13.72 139.0759 C8H11O2+ 1 139.0754 3.86 143.086 C11H11+ 1 143.0855 3.35 145.0657 C10H9O+ 1 145.0648 6.47 146.0702 C10H10O+ 1 146.0726 -16.53 147.0805 C10H11O+ 1 147.0804 0.46 148.0862 C9[13]CH11O+ 1 148.0843 12.52 153.0916 C9H13O2+ 1 153.091 3.88 158.0737 C11H10O+ 1 158.0726 6.82 159.0809 C11H11O+ 1 159.0804 3.04 160.0857 C11H12O+ 1 160.0883 -15.81 161.0961 C11H13O+ 1 161.0961 0.23 163.0762 C10H11O2+ 1 163.0754 5.22 169.1022 C13H13+ 1 169.1012 6.26 171.0804 C12H11O+ 1 171.0804 -0.27 172.0841 C12H12O+ 1 172.0883 -24.09 173.0963 C12H13O+ 1 173.0961 1.35 174.1006 C12H14O+ 1 174.1039 -19.23 177.0941 C11H13O2+ 1 177.091 17.37 179.0852 C14H11+ 1 179.0855 -1.63 182.0742 C13H10O+ 1 182.0726 8.51 183.0807 C13H11O+ 1 183.0804 1.66 183.1043 C10H15O3+ 1 183.1016 15.17 185.0962 C13H13O+ 1 185.0961 0.68 186.1031 C13H14O+ 1 186.1039 -4.2 187.077 C12H11O2+ 1 187.0754 8.65 187.1118 C13H15O+ 1 187.1117 0.17 189.0923 C12H13O2+ 1 189.091 7.04 197.0973 C14H13O+ 1 197.0961 6.18 198.1007 C14H14O+ 1 198.1039 -16.45 199.1133 C14H15O+ 1 199.1117 7.59 200.1178 C14H16O+ 1 200.1196 -8.78 208.0886 C15H12O+ 1 208.0883 1.37 209.0971 C15H13O+ 1 209.0961 4.73 210.1005 C15H14O+ 1 210.1039 -16.14 211.1129 C15H15O+ 1 211.1117 5.32 212.1169 C15H16O+ 1 212.1196 -12.39 213.1266 C15H17O+ 1 213.1274 -3.72 215.108 C14H15O2+ 1 215.1067 6.42 219.1194 C17H15+ 2 219.1168 11.57 221.0992 C16H13O+ 1 221.0961 14.23 222.1038 C16H14O+ 1 222.1039 -0.56 223.1124 C16H15O+ 1 223.1117 2.88 224.1209 C16H16O+ 1 224.1196 6.04 225.1276 C16H17O+ 1 225.1274 1.12 227.1067 C15H15O2+ 1 227.1067 0.31 227.1432 C16H19O+ 1 227.143 0.77 234.1052 C17H14O+ 1 234.1039 5.3 235.1118 C17H15O+ 1 235.1117 0.29 236.1182 C17H16O+ 1 236.1196 -5.95 237.129 C17H17O+ 1 237.1274 6.6 238.0989 C16H14O2+ 1 238.0988 0.45 238.1351 C16[13]CH17O+ 1 238.1313 16.14 239.1087 C16H15O2+ 1 239.1067 8.46 239.144 C17H19O+ 1 239.143 4.21 240.1478 C17H20O+ 1 240.1509 -12.83 247.1109 C18H15O+ 1 247.1117 -3.49 248.1209 C18H16O+ 1 248.1196 5.18 249.1288 C18H17O+ 1 249.1274 5.61 251.1432 C18H19O+ 1 251.143 0.8 253.124 C17H17O2+ 1 253.1223 6.72 253.1609 C18H21O+ 1 253.1587 8.6 254.1265 C17H18O2+ 1 254.1301 -14.25 255.1392 C17H19O2+ 1 255.138 5.04 256.1414 C17H20O2+ 1 256.1458 -17.03 261.1281 C19H17O+ 1 261.1274 2.57 262.1361 C19H18O+ 1 262.1352 3.49 263.1432 C19H19O+ 1 263.143 0.68 264.1508 C19H20O+ 1 264.1509 -0.29 265.1609 C19H21O+ 1 265.1587 8.39 266.163 C18[13]CH21O+ 1 266.1626 1.52 267.1385 C18H19O2+ 1 267.138 2.12 267.1748 C19H23O+ 1 267.1743 1.54 275.148 C20H19O+ 1 275.143 18.02 277.1607 C20H21O+ 1 277.1587 7.38 278.1633 C20H22O+ 1 278.1665 -11.52 279.1385 C19H19O2+ 1 279.138 2.07 281.1563 C19H21O2+ 1 281.1536 9.46 282.1597 C19H22O2+ 1 282.1614 -6.01 283.1663 C19H23O2+ 1 283.1693 -10.38 287.1429 C21H19O+ 1 287.143 -0.52 292.1434 C20H20O2+ 1 292.1458 -8.25 293.155 C20H21O2+ 1 293.1536 4.67 295.1722 C20H23O2+ 1 295.1693 9.85 296.1811 C20H24O2+ 1 296.1771 13.67 297.1482 C19H21O3+ 1 297.1485 -1.25 305.1535 C21H21O2+ 1 305.1536 -0.2 313.1848 C20H25O3+ 1 313.1798 15.75 323.1649 C21H23O3+ 1 323.1642 2.23 341.1807 C21H25O4+ 1 341.1747 17.5 PK$NUM_PEAK: 95 PK$PEAK: m/z int. rel.int. 119.0856 376 65 121.0653 788 138 123.0818 300 52 133.0661 380 66 135.0809 2068 362 137.0616 316 55 139.0759 328 57 143.086 300 52 145.0657 456 79 146.0702 304 53 147.0805 5700 999 148.0862 756 132 153.0916 328 57 158.0737 524 91 159.0809 2848 499 160.0857 436 76 161.0961 1588 278 163.0762 788 138 169.1022 308 53 171.0804 3872 678 172.0841 708 124 173.0963 2432 426 174.1006 376 65 177.0941 412 72 179.0852 424 74 182.0742 352 61 183.0807 988 173 183.1043 372 65 185.0962 1056 185 186.1031 444 77 187.077 1048 183 187.1118 1960 343 189.0923 364 63 197.0973 2724 477 198.1007 528 92 199.1133 1372 240 200.1178 328 57 208.0886 596 104 209.0971 1080 189 210.1005 420 73 211.1129 1516 265 212.1169 688 120 213.1266 932 163 215.108 588 103 219.1194 336 58 221.0992 836 146 222.1038 1504 263 223.1124 1756 307 224.1209 612 107 225.1276 1592 279 227.1067 312 54 227.1432 1096 192 234.1052 396 69 235.1118 1376 241 236.1182 364 63 237.129 4528 793 238.0989 368 64 238.1351 1184 207 239.1087 484 84 239.144 1916 335 240.1478 400 70 247.1109 332 58 248.1209 916 160 249.1288 1808 316 251.1432 796 139 253.124 1128 197 253.1609 664 116 254.1265 540 94 255.1392 1264 221 256.1414 304 53 261.1281 588 103 262.1361 636 111 263.1432 2308 404 264.1508 1476 258 265.1609 2876 504 266.163 640 112 267.1385 1176 206 267.1748 516 90 275.148 444 77 277.1607 1456 255 278.1633 452 79 279.1385 424 74 281.1563 848 148 282.1597 328 57 283.1663 404 70 287.1429 680 119 292.1434 300 52 293.155 1004 175 295.1722 1036 181 296.1811 424 74 297.1482 376 65 305.1535 736 128 313.1848 644 112 323.1649 692 121 341.1807 652 114 //

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