MassBank Record: AU219610



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

ACCESSION: AU219610
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; HILIC; CE: 40 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 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, 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$CHROMATOGRAPHY: RETENTION_TIME 1.729 min AC$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 416.2529 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$SPLASH: splash10-006t-0960000000-5df9cec393dfb94e7a65 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0551 C9H7+ 1 115.0542 7.19 119.0849 C9H11+ 1 119.0855 -5.68 121.0662 C8H9O+ 1 121.0648 11.25 129.0709 C10H9+ 1 129.0699 8.18 131.0502 C9H7O+ 1 131.0491 7.96 131.0876 C10H11+ 1 131.0855 16.15 133.066 C9H9O+ 1 133.0648 9.19 133.1002 C10H13+ 1 133.1012 -7.57 135.0812 C9H11O+ 1 135.0804 5.49 141.069 C11H9+ 1 141.0699 -6.46 143.0865 C11H11+ 1 143.0855 6.67 145.0652 C10H9O+ 1 145.0648 3.13 145.1042 C4H17O5+ 2 145.1071 -19.98 146.0737 C10H10O+ 1 146.0726 7.17 147.081 C10H11O+ 1 147.0804 3.47 148.085 C9[13]CH11O+ 1 148.0843 4.61 153.0708 C12H9+ 1 153.0699 5.74 155.0851 C12H11+ 1 155.0855 -2.44 158.0727 C11H10O+ 1 158.0726 0.61 159.0811 C11H11O+ 1 159.0804 3.95 160.0856 C11H12O+ 1 160.0883 -16.74 161.0964 C11H13O+ 1 161.0961 2.14 167.0879 C13H11+ 2 167.0855 14.44 169.064 C12H9O+ 1 169.0648 -4.61 171.081 C12H11O+ 1 171.0804 3.33 172.0883 C11[13]CH11O+ 1 172.0843 22.87 173.0978 C12H13O+ 1 173.0961 9.91 179.0881 C14H11+ 2 179.0855 14.57 181.065 C13H9O+ 1 181.0648 1.28 182.0737 C13H10O+ 1 182.0726 5.89 183.0812 C13H11O+ 1 183.0804 4.28 184.0869 C13H12O+ 1 184.0883 -7.22 185.1001 C13H13O+ 1 185.0961 21.57 186.1038 C13H14O+ 1 186.1039 -0.46 187.0771 C12H11O2+ 1 187.0754 9.29 187.1126 C13H15O+ 1 187.1117 4.77 193.1023 C15H13+ 2 193.1012 5.63 195.0798 C14H11O+ 1 195.0804 -3.52 196.087 C14H12O+ 1 196.0883 -6.5 197.0967 C14H13O+ 1 197.0961 3.08 198.1048 C14H14O+ 1 198.1039 4.45 199.113 C14H15O+ 1 199.1117 6.28 205.1016 C16H13+ 1 205.1012 2.08 207.1173 C16H15+ 1 207.1168 2.32 208.0876 C15H12O+ 1 208.0883 -2.99 209.0978 C15H13O+ 1 209.0961 7.97 210.1048 C15H14O+ 1 210.1039 4.16 211.1128 C15H15O+ 1 211.1117 5.21 212.1199 C15H16O+ 1 212.1196 1.54 213.1284 C15H17O+ 1 213.1274 4.53 219.1175 C17H15+ 2 219.1168 3.23 220.0895 C16H12O+ 1 220.0883 5.64 221.0986 C16H13O+ 1 221.0961 11.57 222.106 C16H14O+ 1 222.1039 9.59 223.1138 C16H15O+ 1 223.1117 9.16 224.1187 C16H16O+ 1 224.1196 -3.99 225.1294 C16H17O+ 1 225.1274 9.08 227.1437 C16H19O+ 1 227.143 2.69 233.0964 C17H13O+ 1 233.0961 1.43 234.1044 C17H14O+ 1 234.1039 1.88 235.1116 C17H15O+ 1 235.1117 -0.39 236.1206 C17H16O+ 1 236.1196 4.26 237.128 C17H17O+ 1 237.1274 2.43 238.0986 C16H14O2+ 1 238.0988 -1.03 238.1329 C17H18O+ 1 238.1352 -9.73 239.1461 C17H19O+ 1 239.143 12.62 246.1021 C18H14O+ 1 246.1039 -7.57 247.1142 C18H15O+ 1 247.1117 9.86 248.1224 C18H16O+ 1 248.1196 11.35 249.1284 C18H17O+ 1 249.1274 4.01 250.1334 C18H18O+ 1 250.1352 -7.27 251.1446 C18H19O+ 1 251.143 6.09 253.126 C17H17O2+ 1 253.1223 14.44 255.1388 C17H19O2+ 1 255.138 3.24 260.1187 C19H16O+ 1 260.1196 -3.32 261.1281 C19H17O+ 1 261.1274 2.84 262.1374 C19H18O+ 1 262.1352 8.2 263.1429 C19H19O+ 1 263.143 -0.59 264.1519 C19H20O+ 1 264.1509 4.02 265.1589 C19H21O+ 1 265.1587 0.85 267.1407 C18H19O2+ 1 267.138 10.13 277.1573 C20H21O+ 1 277.1587 -4.87 PK$NUM_PEAK: 82 PK$PEAK: m/z int. rel.int. 115.0551 452 73 119.0849 580 94 121.0662 1032 167 129.0709 512 83 131.0502 332 53 131.0876 640 103 133.066 360 58 133.1002 316 51 135.0812 608 98 141.069 440 71 143.0865 404 65 145.0652 1096 177 145.1042 300 48 146.0737 532 86 147.081 6152 999 148.085 872 141 153.0708 376 61 155.0851 340 55 158.0727 712 115 159.0811 3152 511 160.0856 864 140 161.0964 996 161 167.0879 372 60 169.064 408 66 171.081 4312 700 172.0883 692 112 173.0978 1952 316 179.0881 712 115 181.065 408 66 182.0737 508 82 183.0812 676 109 184.0869 408 66 185.1001 784 127 186.1038 744 120 187.0771 552 89 187.1126 852 138 193.1023 312 50 195.0798 700 113 196.087 500 81 197.0967 2016 327 198.1048 388 63 199.113 820 133 205.1016 376 61 207.1173 360 58 208.0876 788 127 209.0978 1304 211 210.1048 1180 191 211.1128 1088 176 212.1199 1240 201 213.1284 684 111 219.1175 464 75 220.0895 340 55 221.0986 1100 178 222.106 1916 311 223.1138 1756 285 224.1187 536 87 225.1294 692 112 227.1437 724 117 233.0964 456 74 234.1044 484 78 235.1116 880 142 236.1206 536 87 237.128 1956 317 238.0986 492 79 238.1329 624 101 239.1461 756 122 246.1021 336 54 247.1142 660 107 248.1224 784 127 249.1284 1840 298 250.1334 496 80 251.1446 356 57 253.126 428 69 255.1388 500 81 260.1187 440 71 261.1281 344 55 262.1374 444 72 263.1429 880 142 264.1519 520 84 265.1589 632 102 267.1407 328 53 277.1573 364 59 //

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