MassBank Record: AU219602



 Prednisone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU219602
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: , Nikiforos Alygizakis, Reza Aalizadeh, 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: KEGG C07370 CH$LINK: LIPIDMAPS LMST02030180 CH$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 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 7.161 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 359.1872 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$SPLASH: splash10-00r5-0493000000-ae479d92cc77796a5177 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0867 C9H11+ 1 119.0855 10.14 121.0658 C8H9O+ 1 121.0648 7.96 123.0806 C8H11O+ 1 123.0804 1.04 125.0954 C8H13O+ 1 125.0961 -5.27 133.0644 C9H9O+ 1 133.0648 -3.03 135.0804 C9H11O+ 1 135.0804 -0.5 137.0589 C8H9O2+ 1 137.0597 -5.92 137.096 C9H13O+ 1 137.0961 -0.7 139.0759 C8H11O2+ 1 139.0754 4.16 145.0655 C10H9O+ 1 145.0648 4.96 147.0807 C10H11O+ 1 147.0804 1.92 148.0841 C9[13]CH11O+ 1 148.0843 -1.87 151.0761 C9H11O2+ 1 151.0754 5.07 153.0913 C9H13O2+ 1 153.091 2.08 159.0803 C11H11O+ 1 159.0804 -0.72 161.096 C11H13O+ 1 161.0961 -0.87 162.1012 C11H14O+ 1 162.1039 -16.63 163.0763 C10H11O2+ 1 163.0754 5.85 165.0913 C10H13O2+ 1 165.091 1.72 171.0809 C12H11O+ 1 171.0804 2.96 172.0843 C12H12O+ 1 172.0883 -22.9 173.0963 C12H13O+ 1 173.0961 1.09 174.0997 C12H14O+ 1 174.1039 -24.03 175.1132 C12H15O+ 1 175.1117 8.22 177.092 C11H13O2+ 1 177.091 5.4 181.0866 C10H13O3+ 1 181.0859 3.63 183.0804 C13H11O+ 1 183.0804 -0.15 183.1028 C10H15O3+ 1 183.1016 6.5 184.1054 C10H16O3+ 1 184.1094 -21.82 185.0974 C13H13O+ 1 185.0961 6.85 187.0761 C12H11O2+ 1 187.0754 3.85 187.1127 C13H15O+ 1 187.1117 5.33 188.0793 C12H12O2+ 1 188.0832 -20.76 188.1155 C13H16O+ 1 188.1196 -21.64 189.0904 C12H13O2+ 1 189.091 -3.07 195.0816 C14H11O+ 1 195.0804 6.16 197.0963 C14H13O+ 1 197.0961 1.09 198.1035 C14H14O+ 1 198.1039 -2.15 199.1124 C14H15O+ 1 199.1117 3.47 200.1156 C14H16O+ 1 200.1196 -19.82 201.0912 C13H13O2+ 1 201.091 1.01 203.1084 C13H15O2+ 1 203.1067 8.4 209.0979 C15H13O+ 1 209.0961 8.72 211.1119 C15H15O+ 1 211.1117 0.95 213.0951 C14H13O2+ 1 213.091 19.21 213.128 C15H17O+ 1 213.1274 2.77 214.1311 C15H18O+ 1 214.1352 -19.19 215.1068 C14H15O2+ 1 215.1067 0.54 221.0956 C16H13O+ 1 221.0961 -2.24 222.1041 C16H14O+ 1 222.1039 0.77 223.1113 C16H15O+ 1 223.1117 -1.94 224.1162 C16H16O+ 1 224.1196 -15.1 225.1294 C16H17O+ 1 225.1274 8.81 226.1317 C16H18O+ 1 226.1352 -15.69 227.1058 C15H15O2+ 1 227.1067 -3.66 227.1445 C16H19O+ 1 227.143 6.4 235.113 C17H15O+ 1 235.1117 5.21 236.1155 C17H16O+ 1 236.1196 -17.15 237.1281 C17H17O+ 1 237.1274 2.93 238.1313 C16[13]CH17O+ 1 238.1313 -0.06 239.1076 C16H15O2+ 1 239.1067 3.85 239.1435 C17H19O+ 1 239.143 2.11 240.1123 C16H16O2+ 1 240.1145 -8.98 240.153 C17H20O+ 1 240.1509 8.8 241.1227 C16H17O2+ 1 241.1223 1.73 243.1386 C16H19O2+ 1 243.138 2.66 247.1142 C18H15O+ 1 247.1117 9.83 248.1187 C18H16O+ 1 248.1196 -3.69 249.1276 C18H17O+ 1 249.1274 0.72 250.1317 C18H18O+ 1 250.1352 -14.07 251.1447 C18H19O+ 1 251.143 6.56 252.1506 C18H20O+ 1 252.1509 -1.2 253.1233 C17H17O2+ 1 253.1223 4.12 253.1596 C18H21O+ 1 253.1587 3.63 254.1265 C17H18O2+ 1 254.1301 -14.18 254.1623 C18H22O+ 1 254.1665 -16.52 255.1384 C17H19O2+ 1 255.138 1.75 255.1762 C18H23O+ 1 255.1743 7.46 256.143 C17H20O2+ 1 256.1458 -10.94 259.11 C19H15O+ 1 259.1117 -6.54 261.1288 C19H17O+ 1 261.1274 5.49 262.1338 C19H18O+ 1 262.1352 -5.33 263.1069 C18H15O2+ 1 263.1067 1.09 263.1437 C19H19O+ 1 263.143 2.69 264.1496 C19H20O+ 1 264.1509 -4.62 265.1222 C18H17O2+ 1 265.1223 -0.35 265.1596 C19H21O+ 1 265.1587 3.32 266.1621 C18[13]CH21O+ 1 266.1626 -2.02 267.1392 C18H19O2+ 1 267.138 4.73 267.1744 C19H23O+ 1 267.1743 0.21 268.1415 C17[13]CH19O2+ 1 268.1419 -1.21 269.1449 C14H21O5+ 1 269.1384 24.27 275.1473 C20H19O+ 1 275.143 15.51 277.125 C19H17O2+ 1 277.1223 9.61 277.1598 C20H21O+ 1 277.1587 3.87 278.1614 C19[13]CH21O+ 1 278.1626 -4.2 279.1381 C19H19O2+ 1 279.138 0.6 280.1454 C19H20O2+ 1 280.1458 -1.43 281.1547 C19H21O2+ 1 281.1536 4.04 282.1576 C19H22O2+ 1 282.1614 -13.52 283.1347 C18H19O3+ 1 283.1329 6.38 283.1706 C19H23O2+ 1 283.1693 4.84 284.1716 C19H24O2+ 1 284.1771 -19.19 285.1847 C19H25O2+ 1 285.1849 -0.72 287.1441 C21H19O+ 1 287.143 3.74 288.1467 C21H20O+ 1 288.1509 -14.48 288.155 C21H20O+ 1 288.1509 14.17 290.127 C20H18O2+ 1 290.1301 -10.73 292.1437 C20H20O2+ 1 292.1458 -6.97 293.1553 C20H21O2+ 1 293.1536 5.87 294.1577 C20H22O2+ 1 294.1614 -12.83 295.1701 C20H23O2+ 1 295.1693 2.84 296.1745 C19[13]CH23O2+ 1 296.1732 4.45 297.1506 C19H21O3+ 1 297.1485 6.94 298.153 C19H22O3+ 1 298.1563 -11.33 299.1644 C19H23O3+ 1 299.1642 0.77 305.1545 C21H21O2+ 1 305.1536 2.99 306.1589 C20[13]CH21O2+ 1 306.1575 4.53 311.1664 C20H23O3+ 1 311.1642 7.03 312.1708 C20H24O3+ 1 312.172 -3.82 313.181 C20H25O3+ 1 313.1798 3.9 314.1831 C19[13]CH25O3+ 1 314.1837 -2.1 323.1654 C21H23O3+ 1 323.1642 3.8 324.1693 C20[13]CH23O3+ 1 324.1681 3.84 325.1748 C21H25O3+ 1 325.1798 -15.41 341.1763 C21H25O4+ 1 341.1747 4.72 342.1806 C20[13]CH25O4+ 1 342.1786 5.77 343.1843 C21H27O4+ 1 343.1904 -17.8 359.1875 C21H27O5+ 1 359.1853 6.07 PK$NUM_PEAK: 129 PK$PEAK: m/z int. rel.int. 119.0867 532 39 121.0658 908 67 123.0806 476 35 125.0954 396 29 133.0644 368 27 135.0804 2668 197 137.0589 380 28 137.096 812 60 139.0759 1136 84 145.0655 352 26 147.0807 11676 863 148.0841 1300 96 151.0761 376 27 153.0913 1896 140 159.0803 4192 310 161.096 2320 171 162.1012 400 29 163.0763 1256 92 165.0913 780 57 171.0809 6236 461 172.0843 844 62 173.0963 3516 260 174.0997 428 31 175.1132 344 25 177.092 552 40 181.0866 2068 152 183.0804 512 37 183.1028 1720 127 184.1054 308 22 185.0974 1052 77 187.0761 2392 176 187.1127 1836 135 188.0793 388 28 188.1155 444 32 189.0904 700 51 195.0816 564 41 197.0963 4092 302 198.1035 912 67 199.1124 2588 191 200.1156 536 39 201.0912 428 31 203.1084 596 44 209.0979 1792 132 211.1119 1920 141 213.0951 540 39 213.128 2432 179 214.1311 392 28 215.1068 1524 112 221.0956 940 69 222.1041 388 28 223.1113 1764 130 224.1162 572 42 225.1294 2464 182 226.1317 488 36 227.1058 524 38 227.1445 992 73 235.113 1716 126 236.1155 636 47 237.1281 8652 639 238.1313 1860 137 239.1076 2056 152 239.1435 2316 171 240.1123 424 31 240.153 400 29 241.1227 724 53 243.1386 364 26 247.1142 304 22 248.1187 344 25 249.1276 1448 107 250.1317 492 36 251.1447 1136 84 252.1506 512 37 253.1233 5076 375 253.1596 1592 117 254.1265 668 49 254.1623 552 40 255.1384 4444 328 255.1762 392 28 256.143 1148 84 259.11 348 25 261.1288 2764 204 262.1338 1248 92 263.1069 344 25 263.1437 5608 414 264.1496 2348 173 265.1222 528 39 265.1596 9876 730 266.1621 1516 112 267.1392 7808 577 267.1744 1388 102 268.1415 1888 139 269.1449 444 32 275.1473 1308 96 277.125 332 24 277.1598 6204 458 278.1614 1568 115 279.1381 872 64 280.1454 320 23 281.1547 3516 260 282.1576 696 51 283.1347 456 33 283.1706 1720 127 284.1716 420 31 285.1847 356 26 287.1441 1864 137 288.1467 352 26 288.155 368 27 290.127 316 23 292.1437 372 27 293.1553 3088 228 294.1577 712 52 295.1701 10360 766 296.1745 2360 174 297.1506 1980 146 298.153 380 28 299.1644 456 33 305.1545 5892 435 306.1589 1364 100 311.1664 2140 158 312.1708 392 28 313.181 8916 659 314.1831 1292 95 323.1654 9864 729 324.1693 2192 162 325.1748 308 22 341.1763 13508 999 342.1806 2876 212 343.1843 336 24 359.1875 3228 238 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)