MassBank Record: AU219604

Home Search Record Index Data Privacy Imprint


Prednisone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU219604
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 7.146 min AC$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$SPLASH: splash10-00dj-0970000000-b61d7f78a4036739cb07 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0544 C9H7+ 1 115.0542 1.09 117.0702 C9H9+ 1 117.0699 2.72 119.0855 C9H11+ 1 119.0855 -0.32 121.0656 C8H9O+ 1 121.0648 6.58 122.0697 C8H10O+ 1 122.0726 -24.04 123.0816 C8H11O+ 1 123.0804 9.37 128.0622 C10H8+ 1 128.0621 0.83 129.0703 C10H9+ 1 129.0699 3.02 131.0489 C9H7O+ 1 131.0491 -1.91 131.0856 C10H11+ 1 131.0855 0.41 132.0572 C9H8O+ 1 132.057 1.56 133.0664 C9H9O+ 1 133.0648 11.76 135.0806 C9H11O+ 1 135.0804 1.53 137.0593 C8H9O2+ 1 137.0597 -2.68 141.0698 C11H9+ 1 141.0699 -0.49 143.0855 C11H11+ 1 143.0855 -0.39 144.0571 C10H8O+ 1 144.057 0.93 145.0649 C10H9O+ 1 145.0648 0.9 145.1014 C11H13+ 1 145.1012 1.65 146.0718 C10H10O+ 1 146.0726 -5.67 147.0808 C10H11O+ 1 147.0804 2.19 148.084 C9[13]CH11O+ 1 148.0843 -2.12 149.0958 C10H13O+ 1 149.0961 -1.92 153.0726 C12H9+ 2 153.0699 18.02 154.0787 C12H10+ 1 154.0777 6.23 155.0872 C12H11+ 1 155.0855 10.73 157.0656 C11H9O+ 1 157.0648 5.27 157.0993 C12H13+ 1 157.1012 -12 158.0725 C11H10O+ 1 158.0726 -0.9 159.0803 C11H11O+ 1 159.0804 -0.86 160.0857 C11H12O+ 1 160.0883 -16.19 161.0963 C11H13O+ 1 161.0961 1.56 162.1019 C11H14O+ 1 162.1039 -12.57 163.0762 C10H11O2+ 1 163.0754 4.94 165.0708 C13H9+ 1 165.0699 5.44 166.0777 C13H10+ 1 166.0777 -0.02 167.0863 C13H11+ 1 167.0855 4.59 169.0654 C12H9O+ 1 169.0648 3.31 169.1001 C13H13+ 1 169.1012 -6.38 170.0715 C12H10O+ 1 170.0726 -6.57 171.0805 C12H11O+ 1 171.0804 0.31 172.0851 C11[13]CH11O+ 1 172.0843 4.38 173.0965 C12H13O+ 1 173.0961 2.16 174.1006 C12H14O+ 1 174.1039 -19.29 177.0905 C11H13O2+ 1 177.091 -2.77 178.0769 C14H10+ 1 178.0777 -4.39 179.0847 C14H11+ 1 179.0855 -4.48 180.0913 C14H12+ 1 180.0934 -11.41 181.0659 C13H9O+ 1 181.0648 5.88 181.1013 C14H13+ 1 181.1012 0.79 182.0722 C13H10O+ 1 182.0726 -2.24 183.0806 C13H11O+ 1 183.0804 0.99 184.0872 C13H12O+ 1 184.0883 -5.67 185.0584 C12H9O2+ 1 185.0597 -7.03 185.0965 C13H13O+ 1 185.0961 2.01 186.1033 C13H14O+ 1 186.1039 -3.56 187.0759 C12H11O2+ 1 187.0754 2.89 187.1125 C13H15O+ 1 187.1117 4.17 188.1157 C13H16O+ 1 188.1196 -20.78 189.0919 C12H13O2+ 1 189.091 4.71 191.0851 C15H11+ 1 191.0855 -2.34 192.0936 C15H12+ 1 192.0934 1.33 193.1013 C15H13+ 1 193.1012 0.78 194.0728 C14H10O+ 1 194.0726 0.72 194.108 C15H14+ 1 194.109 -5.41 195.0813 C14H11O+ 1 195.0804 4.43 195.1194 C15H15+ 2 195.1168 13.03 196.0881 C14H12O+ 1 196.0883 -0.9 197.0967 C14H13O+ 1 197.0961 2.95 198.1026 C14H14O+ 1 198.1039 -6.87 199.1125 C14H15O+ 1 199.1117 3.85 200.1161 C14H16O+ 1 200.1196 -17.08 204.0935 C16H12+ 1 204.0934 0.49 205.1 C16H13+ 1 205.1012 -5.89 206.0732 C15H10O+ 1 206.0726 2.69 207.0815 C15H11O+ 1 207.0804 5.04 207.1156 C16H15+ 1 207.1168 -5.75 208.0887 C15H12O+ 1 208.0883 2.16 209.0964 C15H13O+ 1 209.0961 1.39 209.132 C16H17+ 1 209.1325 -2.26 210.1037 C15H14O+ 1 210.1039 -0.95 211.1116 C15H15O+ 1 211.1117 -0.89 212.1196 C15H16O+ 1 212.1196 0.34 213.1256 C15H17O+ 1 213.1274 -8.38 215.0825 C17H11+ 1 215.0855 -14.25 215.1072 C14H15O2+ 1 215.1067 2.54 219.0815 C16H11O+ 1 219.0804 4.93 219.1175 C17H15+ 2 219.1168 3.3 220.0883 C16H12O+ 1 220.0883 0.34 220.1206 C17H16+ 1 220.1247 -18.56 221.0964 C16H13O+ 1 221.0961 1.58 221.1344 C17H17+ 2 221.1325 8.5 222.104 C16H14O+ 1 222.1039 0.24 223.1118 C16H15O+ 1 223.1117 0.15 224.0856 C15H12O2+ 1 224.0832 10.75 224.1196 C16H16O+ 1 224.1196 0.37 225.091 C15H13O2+ 1 225.091 -0.09 225.1282 C16H17O+ 1 225.1274 3.58 226.1339 C16H18O+ 1 226.1352 -5.74 227.1058 C15H15O2+ 1 227.1067 -3.56 227.1448 C16H19O+ 1 227.143 7.71 228.1506 C16H20O+ 1 228.1509 -1.08 230.1126 C11H18O5+ 2 230.1149 -9.84 231.0782 C17H11O+ 1 231.0804 -9.87 231.1176 C18H15+ 2 231.1168 3.43 232.0894 C17H12O+ 1 232.0883 4.85 232.1311 C11H20O5+ 1 232.1305 2.5 233.0947 C17H13O+ 1 233.0961 -5.98 234.105 C17H14O+ 1 234.1039 4.71 235.1117 C17H15O+ 1 235.1117 -0.15 236.1178 C17H16O+ 1 236.1196 -7.58 237.0942 C16H13O2+ 1 237.091 13.44 237.1282 C17H17O+ 1 237.1274 3.52 238.0999 C16H14O2+ 1 238.0988 4.45 238.1332 C17H18O+ 1 238.1352 -8.35 239.1068 C16H15O2+ 1 239.1067 0.52 239.1434 C17H19O+ 1 239.143 1.42 240.1176 C16H16O2+ 1 240.1145 12.99 240.1514 C17H20O+ 1 240.1509 2.08 243.1155 C19H15+ 1 243.1168 -5.48 245.1005 C18H13O+ 1 245.0961 18.08 245.1311 C19H17+ 1 245.1325 -5.74 246.1045 C18H14O+ 1 246.1039 2.25 247.1145 C18H15O+ 1 247.1117 11.02 247.1488 C19H19+ 2 247.1481 2.89 248.1201 C18H16O+ 1 248.1196 2.26 249.128 C18H17O+ 1 249.1274 2.49 250.136 C18H18O+ 1 250.1352 3.1 251.1451 C18H19O+ 1 251.143 8.3 252.1496 C18H20O+ 1 252.1509 -4.94 253.1247 C17H17O2+ 1 253.1223 9.27 253.1593 C18H21O+ 1 253.1587 2.42 254.1285 C17H18O2+ 1 254.1301 -6.58 255.1399 C17H19O2+ 1 255.138 7.57 257.0952 C19H13O+ 1 257.0961 -3.56 259.1137 C19H15O+ 1 259.1117 7.63 260.1185 C19H16O+ 1 260.1196 -4.03 261.1287 C19H17O+ 1 261.1274 5.2 262.1013 C18H14O2+ 1 262.0988 9.29 262.1365 C19H18O+ 1 262.1352 4.75 263.1443 C19H19O+ 1 263.143 4.64 264.1524 C19H20O+ 1 264.1509 5.93 265.1246 C18H17O2+ 1 265.1223 8.64 265.1611 C19H21O+ 1 265.1587 8.92 266.1614 C19H22O+ 1 266.1665 -19.12 267.1401 C18H19O2+ 1 267.138 8.12 272.12 C20H16O+ 1 272.1196 1.7 273.1244 C20H17O+ 1 273.1274 -10.91 275.1444 C20H19O+ 1 275.143 4.99 277.1595 C20H21O+ 1 277.1587 2.85 280.1458 C19H20O2+ 1 280.1458 0.12 281.1539 C19H21O2+ 1 281.1536 0.96 282.1623 C19H22O2+ 1 282.1614 3.25 292.1454 C20H20O2+ 1 292.1458 -1.34 293.1518 C20H21O2+ 1 293.1536 -6.1 295.1704 C20H23O2+ 1 295.1693 3.9 PK$NUM_PEAK: 156 PK$PEAK: m/z int. rel.int. 115.0544 776 46 117.0702 720 43 119.0855 1008 60 121.0656 3312 199 122.0697 504 30 123.0816 464 28 128.0622 1000 60 129.0703 876 52 131.0489 540 32 131.0856 1592 96 132.0572 740 44 133.0664 768 46 135.0806 2092 126 137.0593 316 19 141.0698 1448 87 143.0855 1028 62 144.0571 856 51 145.0649 2956 178 145.1014 520 31 146.0718 1760 106 147.0808 16552 999 148.084 2140 129 149.0958 324 19 153.0726 580 35 154.0787 360 21 155.0872 628 37 157.0656 684 41 157.0993 468 28 158.0725 2088 126 159.0803 8232 496 160.0857 1824 110 161.0963 3200 193 162.1019 300 18 163.0762 712 42 165.0708 860 51 166.0777 480 28 167.0863 788 47 169.0654 864 52 169.1001 508 30 170.0715 544 32 171.0805 10708 646 172.0851 1340 80 173.0965 5100 307 174.1006 1036 62 177.0905 312 18 178.0769 472 28 179.0847 1716 103 180.0913 568 34 181.0659 980 59 181.1013 1216 73 182.0722 1228 74 183.0806 2368 142 184.0872 1500 90 185.0584 368 22 185.0965 2548 153 186.1033 900 54 187.0759 1904 114 187.1125 2632 158 188.1157 460 27 189.0919 780 47 191.0851 748 45 192.0936 396 23 193.1013 964 58 194.0728 856 51 194.108 796 48 195.0813 1940 117 195.1194 504 30 196.0881 1752 105 197.0967 4116 248 198.1026 1436 86 199.1125 2236 134 200.1161 588 35 204.0935 428 25 205.1 632 38 206.0732 328 19 207.0815 688 41 207.1156 468 28 208.0887 2424 146 209.0964 3388 204 209.132 820 49 210.1037 2428 146 211.1116 2516 151 212.1196 1812 109 213.1256 1500 90 215.0825 328 19 215.1072 604 36 219.0815 580 35 219.1175 704 42 220.0883 696 42 220.1206 444 26 221.0964 3036 183 221.1344 392 23 222.104 5388 325 223.1118 3368 203 224.0856 388 23 224.1196 1420 85 225.091 528 31 225.1282 2276 137 226.1339 676 40 227.1058 304 18 227.1448 1872 112 228.1506 388 23 230.1126 324 19 231.0782 368 22 231.1176 692 41 232.0894 448 27 232.1311 340 20 233.0947 932 56 234.105 1328 80 235.1117 2848 171 236.1178 1292 77 237.0942 300 18 237.1282 4692 283 238.0999 400 24 238.1332 1804 108 239.1068 1064 64 239.1434 2012 121 240.1176 544 32 240.1514 380 22 243.1155 380 22 245.1005 528 31 245.1311 436 26 246.1045 1188 71 247.1145 1436 86 247.1488 624 37 248.1201 2128 128 249.128 3876 233 250.136 1892 114 251.1451 1260 76 252.1496 592 35 253.1247 1036 62 253.1593 860 51 254.1285 504 30 255.1399 764 46 257.0952 508 30 259.1137 312 18 260.1185 428 25 261.1287 820 49 262.1013 428 25 262.1365 1416 85 263.1443 1872 112 264.1524 1560 94 265.1246 448 27 265.1611 2500 150 266.1614 704 42 267.1401 388 23 272.12 892 53 273.1244 340 20 275.1444 456 27 277.1595 824 49 280.1458 396 23 281.1539 356 21 282.1623 428 25 292.1454 716 43 293.1518 336 20 295.1704 304 18 //