MassBank Record: EQ324305



 Prednisone; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ324305
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3243

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$EXACT_MASS: 358.17802 CH$SMILES: O=C(CO)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4C(=O)C[C@@]23C 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$LINK: KEGG C07370 CH$LINK: LIPIDMAPS LMST02030180 CH$LINK: PUBCHEM CID:5865 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N CH$LINK: CHEMSPIDER 5656 CH$LINK: COMPTOX DTXSID4021185
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 359.1857 MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-006w-2930000000-f901c87bc4fd3221d37e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0387 C4H5+ 1 53.0386 3.08 55.0543 C4H7+ 1 55.0542 1.51 65.0387 C5H5+ 1 65.0386 1.59 67.0543 C5H7+ 1 67.0542 1.24 69.0335 C4H5O+ 1 69.0335 0.71 69.0699 C5H9+ 1 69.0699 0.77 71.0492 C4H7O+ 1 71.0491 0.83 77.0385 C6H5+ 1 77.0386 -0.73 79.0543 C6H7+ 1 79.0542 1.18 81.0335 C5H5O+ 1 81.0335 0.11 81.07 C6H9+ 1 81.0699 1.03 83.0493 C5H7O+ 1 83.0491 2.39 91.0543 C7H7+ 1 91.0542 0.81 92.062 C7H8+ 1 92.0621 -0.02 93.0699 C7H9+ 1 93.0699 0.68 95.0492 C6H7O+ 1 95.0491 0.93 95.0856 C7H11+ 1 95.0855 1.19 97.0649 C6H9O+ 1 97.0648 1.33 99.0441 C5H7O2+ 1 99.0441 0.55 103.0544 C8H7+ 1 103.0542 1.49 104.0622 C8H8+ 1 104.0621 1.52 105.0449 C6H5N2+ 1 105.0447 1.38 105.07 C8H9+ 1 105.0699 0.98 107.0492 C7H7O+ 1 107.0491 0.64 107.0857 C8H11+ 1 107.0855 1.24 109.0649 C7H9O+ 1 109.0648 0.9 109.101 C8H13+ 1 109.1012 -1.62 111.0442 C6H7O2+ 1 111.0441 1.57 111.0805 C7H11O+ 1 111.0804 0.44 115.0543 C9H7+ 1 115.0542 0.99 116.0621 C9H8+ 1 116.0621 0.16 117.07 C9H9+ 1 117.0699 1.14 119.0857 C9H11+ 1 119.0855 1.12 121.0649 C8H9O+ 1 121.0648 1.06 123.0805 C8H11O+ 1 123.0804 0.8 128.0622 C10H8+ 1 128.0621 1.16 129.0701 C10H9+ 1 129.0699 1.34 130.0778 C10H10+ 1 130.0777 0.99 131.0493 C9H7O+ 1 131.0491 1.21 131.0856 C10H11+ 1 131.0855 0.79 132.0571 C9H8O+ 1 132.057 1.09 133.0647 C9H9O+ 1 133.0648 -0.76 133.1013 C10H13+ 1 133.1012 0.7 134.0733 C9H10O+ 1 134.0726 4.73 135.0805 C9H11O+ 1 135.0804 0.51 137.0596 C8H9O2+ 1 137.0597 -0.48 141.0698 C11H9+ 1 141.0699 -0.26 142.0779 C11H10+ 1 142.0777 1.04 143.0857 C11H11+ 1 143.0855 1.28 144.0572 C10H8O+ 1 144.057 1.9 145.065 C10H9O+ 1 145.0648 1.16 145.1016 C11H13+ 1 145.1012 2.78 146.0728 C10H10O+ 1 146.0726 1.26 147.0806 C10H11O+ 1 147.0804 0.81 152.062 C12H8+ 1 152.0621 -0.6 153.0701 C12H9+ 1 153.0699 1.39 154.0779 C12H10+ 1 154.0777 1.35 155.0604 C10H7N2+ 1 155.0604 0.29 155.0856 C12H11+ 1 155.0855 0.15 156.0938 C12H12+ 1 156.0934 2.87 157.0648 C11H9O+ 1 157.0648 0.06 157.1012 C12H13+ 1 157.1012 0.21 158.0728 C11H10O+ 1 158.0726 0.97 159.0806 C11H11O+ 1 159.0804 0.81 160.0883 C11H12O+ 1 160.0883 0.15 161.0962 C11H13O+ 1 161.0961 0.55 163.0753 C10H11O2+ 1 163.0754 -0.16 165.07 C13H9+ 1 165.0699 0.57 166.0778 C13H10+ 1 166.0777 0.71 167.0856 C13H11+ 1 167.0855 0.44 168.057 C12H8O+ 1 168.057 0.14 168.0934 C13H12+ 1 168.0934 0.29 169.0648 C12H9O+ 1 169.0648 0.29 169.076 C11H9N2+ 1 169.076 -0.21 169.1013 C13H13+ 1 169.1012 0.67 170.0727 C12H10O+ 1 170.0726 0.43 171.0805 C12H11O+ 1 171.0804 0.17 172.0883 C12H12O+ 1 172.0883 0.25 173.0961 C12H13O+ 1 173.0961 0.34 177.07 C14H9+ 1 177.0699 0.81 178.0777 C14H10+ 1 178.0777 0.1 179.0856 C14H11+ 1 179.0855 0.3 180.0933 C14H12+ 1 180.0934 -0.12 181.0649 C13H9O+ 1 181.0648 0.38 181.1014 C14H13+ 1 181.1012 1.07 182.0728 C13H10O+ 1 182.0726 1.06 183.0805 C13H11O+ 1 183.0804 0.59 184.0884 C13H12O+ 1 184.0883 0.56 185.0962 C13H13O+ 1 185.0961 0.75 186.1038 C13H14O+ 1 186.1039 -0.79 187.0754 C12H11O2+ 1 187.0754 0.4 187.1119 C13H15O+ 1 187.1117 0.79 189.0697 C15H9+ 1 189.0699 -0.78 189.091 C12H13O2+ 1 189.091 -0.09 190.0776 C15H10+ 1 190.0777 -0.43 191.0857 C15H11+ 1 191.0855 0.8 192.0933 C15H12+ 1 192.0934 -0.27 193.1011 C15H13+ 1 193.1012 -0.5 194.0726 C14H10O+ 1 194.0726 -0.29 194.109 C15H14+ 1 194.109 -0.22 195.0804 C14H11O+ 1 195.0804 -0.01 196.0882 C14H12O+ 1 196.0883 -0.13 197.096 C14H13O+ 1 197.0961 -0.36 198.1039 C14H14O+ 1 198.1039 -0.29 199.1117 C14H15O+ 1 199.1117 -0.31 202.0777 C16H10+ 1 202.0777 -0.26 203.0853 C16H11+ 1 203.0855 -1.17 204.0935 C16H12+ 1 204.0934 0.53 205.0647 C15H9O+ 1 205.0648 -0.54 205.1013 C16H13+ 1 205.1012 0.8 206.0727 C15H10O+ 1 206.0726 0.5 206.1093 C16H14+ 1 206.109 1.4 207.0806 C15H11O+ 1 207.0804 0.77 207.1171 C16H15+ 1 207.1168 1.27 208.0885 C15H12O+ 1 208.0883 0.98 209.0963 C15H13O+ 1 209.0961 0.95 210.1041 C15H14O+ 1 210.1039 1.06 211.0761 C14H11O2+ 1 211.0754 3.67 211.1119 C15H15O+ 1 211.1117 0.66 212.1198 C15H16O+ 1 212.1196 1.24 215.0858 C17H11+ 1 215.0855 1.18 216.0939 C17H12+ 1 216.0934 2.44 217.1015 C17H13+ 1 217.1012 1.35 218.073 C16H10O+ 1 218.0726 1.62 218.1094 C17H14+ 1 218.109 1.87 219.0806 C16H11O+ 1 219.0804 0.68 219.1171 C17H15+ 1 219.1168 1.11 220.0883 C16H12O+ 1 220.0883 0.02 221.0962 C16H13O+ 1 221.0961 0.72 222.1039 C16H14O+ 1 222.1039 0.11 223.1119 C16H15O+ 1 223.1117 0.53 224.0838 C15H12O2+ 1 224.0832 2.63 224.1195 C16H16O+ 1 224.1196 -0.34 225.0911 C15H13O2+ 1 225.091 0.64 225.1277 C16H17O+ 1 225.1274 1.28 227.0855 C18H11+ 1 227.0855 -0.12 227.1424 C16H19O+ 1 227.143 -2.87 228.0934 C18H12+ 1 228.0934 0.21 229.1013 C18H13+ 1 229.1012 0.54 230.1091 C18H14+ 1 230.109 0.6 231.0806 C17H11O+ 1 231.0804 0.77 231.1172 C18H15+ 1 231.1168 1.74 232.0885 C17H12O+ 1 232.0883 0.83 232.1248 C18H16+ 1 232.1247 0.42 233.0962 C17H13O+ 1 233.0961 0.64 234.104 C17H14O+ 1 234.1039 0.48 235.1118 C17H15O+ 1 235.1117 0.08 236.1197 C17H16O+ 1 236.1196 0.61 237.1276 C17H17O+ 1 237.1274 1.01 238.0987 C16H14O2+ 1 238.0988 -0.47 238.1348 C17H18O+ 1 238.1352 -1.75 239.1067 C16H15O2+ 1 239.1067 0.35 239.1431 C17H19O+ 1 239.143 0.29 242.1092 C19H14+ 1 242.109 0.74 243.1168 C19H15+ 1 243.1168 0.05 244.0884 C18H12O+ 1 244.0883 0.59 245.0961 C18H13O+ 1 245.0961 0.12 246.1039 C18H14O+ 1 246.1039 0.14 247.1119 C18H15O+ 1 247.1117 0.68 248.1194 C18H16O+ 1 248.1196 -0.83 249.1274 C18H17O+ 1 249.1274 0.15 257.0963 C19H13O+ 1 257.0961 0.73 258.1046 C19H14O+ 1 258.1039 2.61 259.1115 C19H15O+ 1 259.1117 -1.01 260.1202 C19H16O+ 1 260.1196 2.51 261.091 C18H13O2+ 1 261.091 0.05 261.1271 C19H17O+ 1 261.1274 -0.93 263.143 C19H19O+ 1 263.143 -0.23 265.1585 C19H21O+ 1 265.1587 -0.69 272.1193 C20H16O+ 1 272.1196 -1.16 PK$NUM_PEAK: 170 PK$PEAK: m/z int. rel.int. 53.0387 115840.5 12 55.0543 45470.1 4 65.0387 609694.8 65 67.0543 2298935 248 69.0335 838340.7 90 69.0699 234158.4 25 71.0492 324541.9 35 77.0385 119654.9 12 79.0543 4559889.4 493 81.0335 317296.2 34 81.07 2714733.9 293 83.0493 390670.8 42 91.0543 9229584.3 999 92.062 67611.7 7 93.0699 3007946.4 325 95.0492 4446213.1 481 95.0856 2295437.4 248 97.0649 378501.2 40 99.0441 118707.7 12 103.0544 1028328.3 111 104.0622 206911.2 22 105.0449 533259.5 57 105.07 4090508.3 442 107.0492 1231778.5 133 107.0857 1440662.5 155 109.0649 1418072.9 153 109.101 80586.8 8 111.0442 233133.9 25 111.0805 312744.5 33 115.0543 2431037 263 116.0621 565241.7 61 117.07 2255368.2 244 119.0857 4400832.4 476 121.0649 5947079.7 643 123.0805 311591.7 33 128.0622 2743054.4 296 129.0701 2050998.3 221 130.0778 729169.2 78 131.0493 921158.4 99 131.0856 2153821.9 233 132.0571 2437367.9 263 133.0647 352201.3 38 133.1013 535615.5 57 134.0733 49450.6 5 135.0805 1287610.6 139 137.0596 122788.1 13 141.0698 3164228.8 342 142.0779 762774 82 143.0857 1021807.9 110 144.0572 2177783.4 235 145.065 4735864.6 512 145.1016 497370.7 53 146.0728 2507961.8 271 147.0806 9014054 975 152.062 754799.9 81 153.0701 1339978.4 145 154.0779 774091.2 83 155.0604 113605.6 12 155.0856 1137645.9 123 156.0938 53402.8 5 157.0648 1077048.1 116 157.1012 213173.4 23 158.0728 4182773.4 452 159.0806 4572060.8 494 160.0883 348325.5 37 161.0962 934478.2 101 163.0753 287014.5 31 165.07 1887223 204 166.0778 920074.8 99 167.0856 1115556.9 120 168.057 542418.4 58 168.0934 177853.6 19 169.0648 2102838.2 227 169.076 183625.1 19 169.1013 513152.1 55 170.0727 1019386 110 171.0805 8979670.1 971 172.0883 692367.5 74 173.0961 1992329.1 215 177.07 113812.2 12 178.0777 1471947.3 159 179.0856 3411503.8 369 180.0933 520065.5 56 181.0649 2603932.2 281 181.1014 461949.3 50 182.0728 1871179.1 202 183.0805 1848195.6 200 184.0884 747539.3 80 185.0962 1046060.2 113 186.1038 222023.7 24 187.0754 109233.5 11 187.1119 300013 32 189.0697 600198.5 64 189.091 79518.7 8 190.0776 930996.8 100 191.0857 1218673.7 131 192.0933 816485.8 88 193.1011 1308380.2 141 194.0726 1601296.8 173 194.109 515505.5 55 195.0804 3364457.9 364 196.0882 1888195.3 204 197.096 1921158.1 207 198.1039 347415.3 37 199.1117 359479.9 38 202.0777 778555.5 84 203.0853 958136.6 103 204.0935 662609.2 71 205.0647 446931.7 48 205.1013 878841.8 95 206.0727 631560.3 68 206.1093 105418.4 11 207.0806 3003895.9 325 207.1171 349822.3 37 208.0885 2954532.7 319 209.0963 2599283 281 210.1041 992404.1 107 211.0761 95701.1 10 211.1119 628532 68 212.1198 402948.5 43 215.0858 828991 89 216.0939 506536.1 54 217.1015 584806.5 63 218.073 555257.1 60 218.1094 112536.9 12 219.0806 1396655.5 151 219.1171 337997.9 36 220.0883 843710.8 91 221.0962 3089892.4 334 222.1039 3340406.3 361 223.1119 1244723.7 134 224.0838 256049.8 27 224.1195 412974.4 44 225.0911 199239.5 21 225.1277 237991.5 25 227.0855 207134.4 22 227.1424 75202.3 8 228.0934 268122.6 29 229.1013 820480.1 88 230.1091 304310.7 32 231.0806 871649.1 94 231.1172 400914.8 43 232.0885 889550.1 96 232.1248 97092.8 10 233.0962 1602897.7 173 234.104 1297469 140 235.1118 1213819.5 131 236.1197 373931.6 40 237.1276 528145.6 57 238.0987 237752 25 238.1348 210773.8 22 239.1067 101728.9 11 239.1431 73997.5 8 242.1092 84555 9 243.1168 75884 8 244.0884 227025.8 24 245.0961 978803 105 246.1039 445820.4 48 247.1119 956357.9 103 248.1194 740528.7 80 249.1274 1042664.3 112 257.0963 257137.7 27 258.1046 115005.3 12 259.1115 268116.1 29 260.1202 88941.3 9 261.091 71887.6 7 261.1271 229720.3 24 263.143 273004.5 29 265.1585 85719.5 9 272.1193 112645 12 //

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