MassBank Record: AU219605

Home Search Record Index Data Privacy Imprint


Prednisone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU219605
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 7.170 min AC$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 359.1875 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$SPLASH: splash10-05fs-0940000000-a9c08e5a06f9684fb000 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0545 C9H7+ 1 115.0542 2.69 117.0691 C9H9+ 1 117.0699 -6.47 119.0859 C9H11+ 1 119.0855 3 121.0655 C8H9O+ 1 121.0648 6.04 127.0561 C10H7+ 1 127.0542 14.37 128.0622 C10H8+ 1 128.0621 1.54 129.0694 C10H9+ 1 129.0699 -3.63 131.0489 C9H7O+ 1 131.0491 -1.93 131.0861 C10H11+ 1 131.0855 4.74 132.0572 C9H8O+ 1 132.057 2.13 133.063 C9H9O+ 1 133.0648 -13.18 133.1024 C10H13+ 1 133.1012 9.09 135.0803 C9H11O+ 1 135.0804 -1.16 141.0698 C11H9+ 1 141.0699 -0.65 142.0764 C11H10+ 1 142.0777 -9.22 143.086 C11H11+ 1 143.0855 3.17 144.0573 C10H8O+ 1 144.057 2.53 145.0645 C10H9O+ 1 145.0648 -1.88 145.1013 C11H13+ 1 145.1012 0.95 146.0734 C10H10O+ 1 146.0726 5.7 147.0808 C10H11O+ 1 147.0804 2.14 148.0842 C9[13]CH11O+ 1 148.0843 -1.19 152.0617 C12H8+ 1 152.0621 -2.05 153.0694 C12H9+ 1 153.0699 -2.99 154.0767 C12H10+ 1 154.0777 -6.47 155.0862 C12H11+ 1 155.0855 4.29 156.0911 C12H12+ 1 156.0934 -14.61 157.0655 C11H9O+ 1 157.0648 4.83 157.1008 C12H13+ 1 157.1012 -2.1 158.0731 C11H10O+ 1 158.0726 2.99 159.0811 C11H11O+ 1 159.0804 4.05 160.0873 C11H12O+ 1 160.0883 -5.99 161.0964 C11H13O+ 1 161.0961 1.67 162.1021 C11H14O+ 1 162.1039 -11.03 163.0779 C10H11O2+ 1 163.0754 15.51 165.0714 C13H9+ 1 165.0699 9.18 166.0771 C13H10+ 1 166.0777 -3.91 167.0849 C13H11+ 1 167.0855 -3.99 168.0578 C12H8O+ 1 168.057 4.95 169.0648 C12H9O+ 1 169.0648 -0.05 169.1007 C13H13+ 1 169.1012 -3.11 170.0724 C12H10O+ 1 170.0726 -1.19 171.0804 C12H11O+ 1 171.0804 -0.43 172.0858 C11[13]CH11O+ 1 172.0843 8.44 173.0963 C12H13O+ 1 173.0961 1.16 174.1001 C12H14O+ 1 174.1039 -22.07 178.0781 C14H10+ 1 178.0777 2.42 179.0857 C14H11+ 1 179.0855 1.13 180.0923 C14H12+ 1 180.0934 -6 181.0651 C13H9O+ 1 181.0648 1.61 181.1025 C14H13+ 2 181.1012 7.55 182.0729 C13H10O+ 1 182.0726 1.34 183.0796 C13H11O+ 1 183.0804 -4.73 184.089 C13H12O+ 1 184.0883 4.09 185.0595 C12H9O2+ 1 185.0597 -1.25 185.0958 C13H13O+ 1 185.0961 -1.35 186.102 C13H14O+ 1 186.1039 -10.36 187.0763 C12H11O2+ 1 187.0754 5.13 187.1117 C13H15O+ 1 187.1117 0.02 189.0719 C15H9+ 2 189.0699 10.56 189.0936 C12H13O2+ 1 189.091 13.46 190.0761 C15H10+ 1 190.0777 -8.43 191.0857 C15H11+ 1 191.0855 1.13 192.0933 C15H12+ 1 192.0934 -0.5 193.1024 C15H13+ 2 193.1012 6.2 194.0749 C14H10O+ 1 194.0726 11.56 194.1095 C15H14+ 1 194.109 2.81 195.081 C14H11O+ 1 195.0804 2.72 195.1174 C15H15+ 1 195.1168 2.9 196.0894 C14H12O+ 1 196.0883 5.63 197.0962 C14H13O+ 1 197.0961 0.8 198.1031 C14H14O+ 1 198.1039 -4.17 199.1127 C14H15O+ 1 199.1117 4.86 202.0801 C16H10+ 2 202.0777 11.99 203.0871 C16H11+ 2 203.0855 7.73 204.0943 C16H12+ 2 204.0934 4.41 205.0671 C15H9O+ 1 205.0648 11.05 205.1017 C16H13+ 1 205.1012 2.61 206.073 C15H10O+ 1 206.0726 1.93 206.1089 C16H14+ 1 206.109 -0.3 207.0822 C15H11O+ 1 207.0804 8.71 207.1166 C16H15+ 1 207.1168 -1.19 208.0886 C15H12O+ 1 208.0883 1.6 209.0964 C15H13O+ 1 209.0961 1.63 209.1352 C16H17+ 2 209.1325 13.02 210.1027 C15H14O+ 1 210.1039 -5.95 211.1104 C15H15O+ 1 211.1117 -6.45 212.1184 C15H16O+ 1 212.1196 -5.31 213.1272 C15H17O+ 1 213.1274 -0.77 215.0845 C17H11+ 1 215.0855 -4.95 216.0909 C17H12+ 1 216.0934 -11.49 217.1003 C17H13+ 1 217.1012 -4.05 218.072 C16H10O+ 1 218.0726 -2.85 219.0808 C16H11O+ 1 219.0804 1.7 219.1157 C17H15+ 1 219.1168 -5.22 220.0886 C16H12O+ 1 220.0883 1.6 221.097 C16H13O+ 1 221.0961 4.28 221.1297 C17H17+ 1 221.1325 -12.77 222.1051 C16H14O+ 1 222.1039 5.27 223.111 C16H15O+ 1 223.1117 -3.52 224.0864 C15H12O2+ 1 224.0832 14.56 224.1175 C16H16O+ 1 224.1196 -9.31 225.0943 C15H13O2+ 1 225.091 14.52 225.1284 C16H17O+ 1 225.1274 4.39 227.1463 C16H19O+ 1 227.143 14.21 228.0947 C18H12+ 2 228.0934 5.73 229.1023 C18H13+ 2 229.1012 5.08 230.1108 C18H14+ 2 230.109 7.77 231.084 C17H11O+ 1 231.0804 15.56 231.1168 C18H15+ 1 231.1168 -0.04 232.0885 C17H12O+ 1 232.0883 1.13 233.0965 C17H13O+ 1 233.0961 1.65 234.1032 C17H14O+ 1 234.1039 -3.02 235.1109 C17H15O+ 1 235.1117 -3.59 236.118 C17H16O+ 1 236.1196 -6.46 237.093 C16H13O2+ 1 237.091 8.26 237.1273 C17H17O+ 1 237.1274 -0.45 238.0988 C16H14O2+ 1 238.0988 -0.23 238.1371 C17H18O+ 1 238.1352 8.07 239.1043 C16H15O2+ 1 239.1067 -9.69 239.1103 C16H15O2+ 1 239.1067 15.05 239.1435 C17H19O+ 1 239.143 2.09 245.0959 C18H13O+ 1 245.0961 -0.85 246.1022 C18H14O+ 1 246.1039 -6.89 247.1125 C18H15O+ 1 247.1117 2.99 248.1217 C18H16O+ 1 248.1196 8.74 249.1288 C18H17O+ 1 249.1274 5.56 250.1329 C18H18O+ 1 250.1352 -9.23 251.1415 C18H19O+ 1 251.143 -5.98 252.1521 C18H20O+ 1 252.1509 4.88 257.1 C19H13O+ 1 257.0961 15.29 259.1133 C19H15O+ 1 259.1117 6.14 261.1268 C19H17O+ 1 261.1274 -2.16 262.1007 C18H14O2+ 1 262.0988 6.98 262.1384 C19H18O+ 1 262.1352 12.24 263.143 C19H19O+ 1 263.143 -0.29 265.1598 C19H21O+ 1 265.1587 4.25 275.1441 C20H19O+ 1 275.143 3.75 PK$NUM_PEAK: 138 PK$PEAK: m/z int. rel.int. 115.0545 1512 132 117.0691 828 72 119.0859 2092 183 121.0655 2932 256 127.0561 412 36 128.0622 2088 182 129.0694 1900 166 131.0489 900 78 131.0861 1324 115 132.0572 2036 178 133.063 488 42 133.1024 448 39 135.0803 1252 109 141.0698 1796 157 142.0764 836 73 143.086 1240 108 144.0573 1864 163 145.0645 4648 407 145.1013 552 48 146.0734 3080 269 147.0808 11408 999 148.0842 1140 99 152.0617 928 81 153.0694 1768 154 154.0767 508 44 155.0862 820 71 156.0911 396 34 157.0655 1192 104 157.1008 316 27 158.0731 3952 346 159.0811 6812 596 160.0873 1212 106 161.0964 2440 213 162.1021 368 32 163.0779 548 47 165.0714 1580 138 166.0771 656 57 167.0849 1084 94 168.0578 440 38 169.0648 1216 106 169.1007 632 55 170.0724 1088 95 171.0804 10548 923 172.0858 2128 186 173.0963 3032 265 174.1001 576 50 178.0781 1248 109 179.0857 2568 224 180.0923 824 72 181.0651 2132 186 181.1025 604 52 182.0729 2420 211 183.0796 2732 239 184.089 1552 135 185.0595 404 35 185.0958 1668 146 186.102 788 69 187.0763 348 30 187.1117 820 71 189.0719 468 40 189.0936 392 34 190.0761 588 51 191.0857 1148 100 192.0933 732 64 193.1024 1432 125 194.0749 1204 105 194.1095 476 41 195.081 3148 275 195.1174 404 35 196.0894 2692 235 197.0962 3548 310 198.1031 924 80 199.1127 456 39 202.0801 348 30 203.0871 588 51 204.0943 864 75 205.0671 412 36 205.1017 792 69 206.073 540 47 206.1089 452 39 207.0822 2036 178 207.1166 868 76 208.0886 3216 281 209.0964 3336 292 209.1352 320 28 210.1027 2284 200 211.1104 1784 156 212.1184 1380 120 213.1272 444 38 215.0845 712 62 216.0909 324 28 217.1003 540 47 218.072 348 30 219.0808 1320 115 219.1157 604 52 220.0886 692 60 221.097 3124 273 221.1297 304 26 222.1051 5808 508 223.111 3592 314 224.0864 500 43 224.1175 912 79 225.0943 316 27 225.1284 880 77 227.1463 412 36 228.0947 312 27 229.1023 564 49 230.1108 376 32 231.084 788 69 231.1168 420 36 232.0885 1092 95 233.0965 1744 152 234.1032 1852 162 235.1109 1608 140 236.118 864 75 237.093 324 28 237.1273 2156 188 238.0988 732 64 238.1371 820 71 239.1043 324 28 239.1103 308 26 239.1435 588 51 245.0959 704 61 246.1022 696 60 247.1125 1484 129 248.1217 1660 145 249.1288 2468 216 250.1329 660 57 251.1415 508 44 252.1521 484 42 257.1 380 33 259.1133 348 30 261.1268 600 52 262.1007 308 26 262.1384 340 29 263.143 572 50 265.1598 836 73 275.1441 308 26 //