MassBank Record: AU219603



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

ACCESSION: AU219603
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 7.114 min AC$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 359.1879 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$SPLASH: splash10-00ds-0690000000-f3df1438f8c0623811c1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0708 C9H9+ 1 117.0699 7.95 119.085 C9H11+ 1 119.0855 -4.72 121.0646 C8H9O+ 1 121.0648 -1.84 123.0814 C8H11O+ 1 123.0804 7.71 129.0694 C10H9+ 1 129.0699 -3.55 131.0488 C9H7O+ 1 131.0491 -2.38 131.0863 C10H11+ 1 131.0855 5.88 132.0582 C9H8O+ 1 132.057 9.02 133.0648 C9H9O+ 1 133.0648 -0.28 133.1004 C10H13+ 1 133.1012 -5.95 135.0805 C9H11O+ 1 135.0804 0.26 137.061 C8H9O2+ 1 137.0597 9.16 137.0972 C9H13O+ 1 137.0961 7.77 139.077 C8H11O2+ 1 139.0754 11.51 141.0687 C11H9+ 1 141.0699 -8.57 145.0649 C10H9O+ 1 145.0648 0.88 145.1023 C11H13+ 1 145.1012 7.83 147.0806 C10H11O+ 1 147.0804 1.32 148.084 C9[13]CH11O+ 1 148.0843 -2.43 149.0952 C10H13O+ 1 149.0961 -6.2 151.0768 C9H11O2+ 1 151.0754 9.33 153.0919 C9H13O2+ 1 153.091 5.97 155.0869 C12H11+ 1 155.0855 9.14 158.0727 C11H10O+ 1 158.0726 0.84 159.081 C11H11O+ 1 159.0804 3.3 161.0963 C11H13O+ 1 161.0961 1.51 162.1016 C11H14O+ 1 162.1039 -14.27 163.0756 C10H11O2+ 1 163.0754 1.23 169.1016 C13H13+ 1 169.1012 2.3 171.0807 C12H11O+ 1 171.0804 1.37 172.0838 C11[13]CH11O+ 1 172.0843 -3.37 173.0967 C12H13O+ 1 173.0961 3.54 174.102 C12H14O+ 1 174.1039 -10.91 175.076 C11H11O2+ 1 175.0754 3.67 175.1108 C12H15O+ 1 175.1117 -5.28 177.0904 C11H13O2+ 1 177.091 -3.36 179.0847 C14H11+ 1 179.0855 -4.44 181.0993 C14H13+ 1 181.1012 -10.25 182.0735 C13H10O+ 1 182.0726 4.95 183.0823 C13H11O+ 1 183.0804 9.99 183.1019 C10H15O3+ 1 183.1016 1.75 185.061 C12H9O2+ 1 185.0597 7.22 185.0974 C13H13O+ 1 185.0961 7 186.1022 C13H14O+ 1 186.1039 -9.41 187.075 C12H11O2+ 1 187.0754 -1.69 187.1124 C13H15O+ 1 187.1117 3.32 188.1152 C13H16O+ 1 188.1196 -23.43 189.0914 C12H13O2+ 1 189.091 2.2 193.1014 C15H13+ 1 193.1012 1.14 195.0818 C14H11O+ 1 195.0804 6.83 196.0884 C14H12O+ 1 196.0883 0.5 197.0972 C14H13O+ 1 197.0961 5.5 198.1009 C14H14O+ 1 198.1039 -15.2 199.1126 C14H15O+ 1 199.1117 4.49 200.1154 C14H16O+ 1 200.1196 -20.99 201.0913 C13H13O2+ 1 201.091 1.67 201.1271 C14H17O+ 1 201.1274 -1.24 205.0992 C16H13+ 1 205.1012 -9.5 207.1188 C16H15+ 2 207.1168 9.57 208.0882 C15H12O+ 1 208.0883 -0.24 209.0973 C15H13O+ 1 209.0961 5.77 209.134 C16H17+ 2 209.1325 7.26 210.1036 C15H14O+ 1 210.1039 -1.42 211.114 C15H15O+ 1 211.1117 10.57 212.12 C15H16O+ 1 212.1196 1.97 213.0907 C14H13O2+ 1 213.091 -1.29 213.1278 C15H17O+ 1 213.1274 1.97 215.1089 C14H15O2+ 1 215.1067 10.47 219.1186 C17H15+ 2 219.1168 8.13 220.0851 C16H12O+ 1 220.0883 -14.29 221.0961 C16H13O+ 1 221.0961 0.26 222.1054 C16H14O+ 1 222.1039 6.86 223.1124 C16H15O+ 1 223.1117 3.12 224.1183 C16H16O+ 1 224.1196 -5.49 225.0939 C15H13O2+ 1 225.091 13.04 225.1288 C16H17O+ 1 225.1274 6.12 226.1033 C15H14O2+ 1 226.0988 19.75 226.1305 C16H18O+ 1 226.1352 -20.67 226.1373 C16H18O+ 1 226.1352 9.11 227.1072 C15H15O2+ 1 227.1067 2.31 227.145 C16H19O+ 1 227.143 8.72 228.148 C16H20O+ 1 228.1509 -12.42 233.097 C17H13O+ 1 233.0961 4 234.1046 C17H14O+ 1 234.1039 2.76 235.1116 C17H15O+ 1 235.1117 -0.48 236.1205 C17H16O+ 1 236.1196 3.97 237.128 C17H17O+ 1 237.1274 2.63 238.134 C16[13]CH17O+ 1 238.1313 11.23 239.1062 C16H15O2+ 1 239.1067 -1.78 239.144 C17H19O+ 1 239.143 3.82 240.109 C16H16O2+ 1 240.1145 -22.72 240.1504 C17H20O+ 1 240.1509 -1.88 241.1213 C16H17O2+ 1 241.1223 -4.23 245.1325 C19H17+ 2 245.1325 -0.02 246.107 C18H14O+ 1 246.1039 12.53 247.1119 C18H15O+ 1 247.1117 0.57 247.1484 C19H19+ 2 247.1481 1.03 248.1209 C18H16O+ 1 248.1196 5.21 249.1286 C18H17O+ 1 249.1274 4.65 250.1345 C18H18O+ 1 250.1352 -2.86 251.1435 C18H19O+ 1 251.143 1.98 252.1488 C18H20O+ 1 252.1509 -8.02 253.1238 C17H17O2+ 1 253.1223 6.03 253.1592 C18H21O+ 1 253.1587 2.08 254.1278 C17H18O2+ 1 254.1301 -9.23 254.1617 C18H22O+ 1 254.1665 -18.89 255.1399 C17H19O2+ 1 255.138 7.51 256.1436 C17H20O2+ 1 256.1458 -8.63 259.1109 C19H15O+ 1 259.1117 -3.3 260.1206 C19H16O+ 1 260.1196 3.83 261.13 C19H17O+ 1 261.1274 10.1 262.1357 C19H18O+ 1 262.1352 1.94 263.1071 C18H15O2+ 1 263.1067 1.83 263.1443 C19H19O+ 1 263.143 4.69 264.1126 C18H16O2+ 1 264.1145 -7.22 264.1516 C19H20O+ 1 264.1509 2.85 265.1248 C18H17O2+ 1 265.1223 9.28 265.1607 C19H21O+ 1 265.1587 7.67 266.1643 C18[13]CH21O+ 1 266.1626 6.26 267.1399 C18H19O2+ 1 267.138 7.14 267.1771 C19H23O+ 1 267.1743 10.34 268.1439 C18H20O2+ 1 268.1458 -7.11 272.1193 C20H16O+ 1 272.1196 -0.86 275.1474 C20H19O+ 1 275.143 15.92 276.1484 C20H20O+ 1 276.1509 -8.84 277.1207 C19H17O2+ 1 277.1223 -5.7 277.16 C20H21O+ 1 277.1587 4.84 278.1641 C20H22O+ 1 278.1665 -8.69 279.1419 C19H19O2+ 1 279.138 14.16 280.1472 C19H20O2+ 1 280.1458 5.16 281.1541 C19H21O2+ 1 281.1536 1.75 282.159 C19H22O2+ 1 282.1614 -8.68 283.1703 C19H23O2+ 1 283.1693 3.79 287.1461 C21H19O+ 1 287.143 10.55 290.1291 C20H18O2+ 1 290.1301 -3.72 292.1468 C20H20O2+ 1 292.1458 3.58 293.1536 C20H21O2+ 1 293.1536 -0.1 295.1704 C20H23O2+ 1 295.1693 3.81 296.1748 C20H24O2+ 1 296.1771 -7.83 297.1505 C19H21O3+ 1 297.1485 6.51 305.1549 C21H21O2+ 1 305.1536 4.33 306.1612 C21H22O2+ 1 306.1614 -0.67 311.1661 C20H23O3+ 1 311.1642 6.1 313.1822 C20H25O3+ 1 313.1798 7.62 323.1659 C21H23O3+ 1 323.1642 5.38 324.1677 C21H24O3+ 1 324.172 -13.21 341.1813 C21H25O4+ 1 341.1747 19.24 PK$NUM_PEAK: 147 PK$PEAK: m/z int. rel.int. 117.0708 336 25 119.085 572 43 121.0646 2292 173 123.0814 632 47 129.0694 440 33 131.0488 304 23 131.0863 840 63 132.0582 404 30 133.0648 848 64 133.1004 308 23 135.0805 3968 300 137.061 588 44 137.0972 652 49 139.077 500 37 141.0687 484 36 145.0649 1116 84 145.1023 324 24 147.0806 13188 999 148.084 1984 150 149.0952 564 42 151.0768 404 30 153.0919 1236 93 155.0869 400 30 158.0727 812 61 159.081 6968 527 161.0963 3116 236 162.1016 680 51 163.0756 1616 122 169.1016 500 37 171.0807 10368 785 172.0838 1588 120 173.0967 5136 389 174.102 788 59 175.076 396 29 175.1108 568 43 177.0904 308 23 179.0847 532 40 181.0993 308 23 182.0735 500 37 183.0823 1312 99 183.1019 464 35 185.061 444 33 185.0974 1572 119 186.1022 776 58 187.075 2640 199 187.1124 3892 294 188.1152 436 33 189.0914 1512 114 193.1014 364 27 195.0818 756 57 196.0884 664 50 197.0972 5504 416 198.1009 908 68 199.1126 3672 278 200.1154 548 41 201.0913 404 30 201.1271 312 23 205.0992 384 29 207.1188 384 29 208.0882 772 58 209.0973 2896 219 209.134 312 23 210.1036 1332 100 211.114 2080 157 212.12 1236 93 213.0907 752 56 213.1278 2536 192 215.1089 984 74 219.1186 732 55 220.0851 316 23 221.0961 2328 176 222.1054 2676 202 223.1124 4024 304 224.1183 912 69 225.0939 408 30 225.1288 2976 225 226.1033 312 23 226.1305 624 47 226.1373 604 45 227.1072 576 43 227.145 2920 221 228.148 656 49 233.097 400 30 234.1046 872 66 235.1116 2140 162 236.1205 660 49 237.128 9580 725 238.134 2468 186 239.1062 1636 123 239.144 3140 237 240.109 352 26 240.1504 624 47 241.1213 724 54 245.1325 380 28 246.107 708 53 247.1119 928 70 247.1484 508 38 248.1209 1704 129 249.1286 3812 288 250.1345 1220 92 251.1435 1744 132 252.1488 704 53 253.1238 2140 162 253.1592 1468 111 254.1278 968 73 254.1617 556 42 255.1399 3140 237 256.1436 772 58 259.1109 472 35 260.1206 748 56 261.13 2224 168 262.1357 1940 146 263.1071 520 39 263.1443 4900 371 264.1126 340 25 264.1516 3052 231 265.1248 804 60 265.1607 7240 548 266.1643 1528 115 267.1399 3068 232 267.1771 756 57 268.1439 528 39 272.1193 620 46 275.1474 984 74 276.1484 564 42 277.1207 540 40 277.16 3600 272 278.1641 872 66 279.1419 524 39 280.1472 620 46 281.1541 1540 116 282.159 516 39 283.1703 672 50 287.1461 1180 89 290.1291 584 44 292.1468 752 56 293.1536 1824 138 295.1704 2832 214 296.1748 512 38 297.1505 712 53 305.1549 1880 142 306.1612 356 26 311.1661 544 41 313.1822 1148 86 323.1659 1820 137 324.1677 544 41 341.1813 920 69 //

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)