MassBank Record: AU281503

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11-Ketotestosterone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU281503
RECORD_TITLE: 11-Ketotestosterone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2815

CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H26O3 CH$EXACT_MASS: 302.1881947 CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1 CH$LINK: CAS 564-35-2 CH$LINK: CHEBI 34133 CH$LINK: KEGG C14256 CH$LINK: PUBCHEM CID:5282365 CH$LINK: INCHIKEY WTPMRQZHJLJSBO-XQALERBDSA-N CH$LINK: CHEMSPIDER 4445528 CH$LINK: COMPTOX DTXSID8036499
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 7.888 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$FOCUSED_ION: BASE_PEAK 303.1957 MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0pi1-0961000000-09eef4eb50022227002d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0535 C9H7+ 1 115.0542 -6.39 117.0698 C9H9+ 1 117.0699 -0.28 119.0846 C9H11+ 1 119.0855 -7.37 120.0891 C8[13]CH11+ 1 120.0894 -2.43 121.0643 C8H9O+ 1 121.0648 -3.76 122.0676 C7[13]CH9O+ 1 122.0687 -9.3 123.0801 C8H11O+ 1 123.0804 -3.06 123.115 C9H15+ 1 123.1168 -15.08 124.083 C7[13]CH11O+ 1 124.0843 -10.6 125.0974 C8H13O+ 1 125.0961 10.69 128.0617 C10H8+ 1 128.0621 -2.9 129.0691 C10H9+ 1 129.0699 -6.01 130.0771 C10H10+ 1 130.0777 -4.48 131.0846 C10H11+ 1 131.0855 -6.82 132.0563 C9H8O+ 1 132.057 -5.02 132.0879 C9[13]CH11+ 1 132.0894 -11.84 133.0636 C9H9O+ 1 133.0648 -8.76 133.1005 C10H13+ 1 133.1012 -4.71 134.1044 C9[13]CH13+ 1 134.1051 -4.92 135.0799 C9H11O+ 1 135.0804 -3.91 135.116 C10H15+ 1 135.1168 -5.9 136.0838 C8[13]CH11O+ 1 136.0843 -3.71 137.0591 C8H9O2+ 1 137.0597 -4.11 137.0953 C9H13O+ 1 137.0961 -5.65 138.0986 C8[13]CH13O+ 1 138.1 -9.93 139.0747 C8H11O2+ 1 139.0754 -5.06 141.0693 C11H9+ 1 141.0699 -4.37 142.0766 C11H10+ 1 142.0777 -8.09 143.0848 C11H11+ 1 143.0855 -5.41 144.0891 C10[13]CH11+ 1 144.0894 -2.11 145.0646 C10H9O+ 1 145.0648 -1.49 145.0999 C11H13+ 1 145.1012 -8.65 146.07 C10H10O+ 1 146.0726 -17.65 146.1035 C10[13]CH13+ 1 146.1051 -10.68 147.0795 C10H11O+ 1 147.0804 -6.48 147.116 C11H15+ 1 147.1168 -5.79 148.0838 C9[13]CH11O+ 1 148.0843 -3.54 148.1201 C10[13]CH15+ 1 148.1207 -3.93 149.095 C10H13O+ 1 149.0961 -7.08 149.131 C11H17+ 1 149.1325 -9.87 150.1003 C9[13]CH13O+ 1 150.1 1.92 151.0725 C9H11O2+ 1 151.0754 -18.61 151.1113 C10H15O+ 1 151.1117 -2.77 153.067 C12H9+ 1 153.0699 -18.93 153.092 C9H13O2+ 1 153.091 6.68 154.0763 C12H10+ 1 154.0777 -9.31 155.0845 C12H11+ 1 155.0855 -6.53 156.09 C11[13]CH11+ 1 156.0894 3.69 157.0655 C11H9O+ 1 157.0648 4.53 157.1003 C12H13+ 1 157.1012 -5.66 158.0718 C11H10O+ 1 158.0726 -5.29 158.1037 C11[13]CH13+ 1 158.1051 -9.04 159.0799 C11H11O+ 1 159.0804 -3.41 159.1158 C12H15+ 1 159.1168 -6.75 160.0837 C10[13]CH11O+ 1 160.0843 -4.34 160.1192 C11[13]CH15+ 1 160.1207 -9.36 161.0953 C11H13O+ 1 161.0961 -4.87 161.131 C12H17+ 1 161.1325 -8.99 162.1001 C10[13]CH13O+ 1 162.1 0.54 162.1339 C11[13]CH17+ 1 162.1364 -15.51 163.074 C10H11O2+ 1 163.0754 -8.05 163.1111 C11H15O+ 1 163.1117 -3.7 164.1148 C10[13]CH15O+ 1 164.1156 -4.9 165.0686 C13H9+ 1 165.0699 -7.97 165.1244 C11H17O+ 1 165.1274 -18.31 167.0841 C13H11+ 1 167.0855 -8.52 167.1057 C10H15O2+ 1 167.1067 -5.6 168.0921 C13H12+ 1 168.0934 -7.65 169.0999 C13H13+ 1 169.1012 -7.26 170.1071 C12[13]CH13+ 1 170.1051 12.01 171.0792 C12H11O+ 1 171.0804 -7.06 171.1157 C13H15+ 1 171.1168 -6.64 172.0837 C11[13]CH11O+ 1 172.0843 -3.73 172.1193 C12[13]CH15+ 1 172.1207 -8.09 173.0953 C12H13O+ 1 173.0961 -4.77 173.1309 C13H17+ 1 173.1325 -8.91 174.1009 C12H14O+ 1 174.1039 -17.28 175.1114 C12H15O+ 1 175.1117 -1.7 175.1487 C13H19+ 1 175.1481 3.35 176.1141 C11[13]CH15O+ 1 176.1156 -8.73 177.0908 C11H13O2+ 1 177.091 -1.07 177.1271 C12H17O+ 1 177.1274 -1.45 178.1304 C11[13]CH17O+ 1 178.1313 -4.95 179.0844 C14H11+ 1 179.0855 -6.1 179.1052 C11H15O2+ 1 179.1067 -8.19 180.0917 C14H12+ 1 180.0934 -9.35 181.1004 C14H13+ 1 181.1012 -4.26 181.1196 C11H17O2+ 1 181.1223 -14.67 182.108 C14H14+ 1 182.109 -5.66 183.1163 C14H15+ 1 183.1168 -2.69 184.1204 C13[13]CH15+ 1 184.1207 -1.84 185.095 C13H13O+ 1 185.0961 -5.94 185.1315 C14H17+ 1 185.1325 -5.52 186.1004 C12[13]CH13O+ 1 186.1 2.16 186.136 C13[13]CH17+ 1 186.1364 -1.96 187.1104 C13H15O+ 1 187.1117 -7.4 187.1476 C14H19+ 1 187.1481 -3 188.1178 C13H16O+ 1 188.1196 -9.64 189.0908 C12H13O2+ 1 189.091 -0.92 189.1268 C13H17O+ 1 189.1274 -2.87 190.1299 C12[13]CH17O+ 1 190.1313 -7.22 191.1061 C12H15O2+ 1 191.1067 -2.75 192.0915 C15H12+ 1 192.0934 -9.54 193.1 C15H13+ 1 193.1012 -6.02 193.1202 C12H17O2+ 1 193.1223 -10.93 194.1062 C15H14+ 1 194.109 -14.68 195.1162 C15H15+ 1 195.1168 -3.25 196.12 C14[13]CH15+ 1 196.1207 -3.9 197.0958 C14H13O+ 1 197.0961 -1.68 197.1319 C15H17+ 1 197.1325 -2.99 198.102 C14H14O+ 1 198.1039 -9.89 198.1365 C14[13]CH17+ 1 198.1364 0.77 199.1113 C14H15O+ 1 199.1117 -2.3 199.1477 C15H19+ 1 199.1481 -2.19 200.1151 C13[13]CH15O+ 1 200.1156 -2.75 200.1513 C14[13]CH19+ 1 200.152 -3.54 201.1264 C14H17O+ 1 201.1274 -5.01 201.1621 C15H21+ 1 201.1638 -8.24 202.1296 C13[13]CH17O+ 1 202.1313 -8.25 203.1056 C13H15O2+ 1 203.1067 -4.95 203.1423 C14H19O+ 1 203.143 -3.44 204.1457 C13[13]CH19O+ 1 204.1469 -5.98 205.1002 C16H13+ 1 205.1012 -4.83 205.1213 C13H17O2+ 1 205.1223 -4.7 207.1172 C16H15+ 1 207.1168 1.59 207.1381 C13H19O2+ 1 207.138 0.84 208.1216 C16H16+ 1 208.1247 -14.78 209.1315 C16H17+ 1 209.1325 -4.84 210.1381 C15[13]CH17+ 1 210.1364 8.07 211.1117 C15H15O+ 1 211.1117 -0.15 211.1473 C16H19+ 1 211.1481 -3.76 212.1177 C15H16O+ 1 212.1196 -8.82 212.1531 C16H20+ 1 212.156 -13.47 213.1272 C15H17O+ 1 213.1274 -1.04 213.1633 C16H21+ 1 213.1638 -2.47 214.1334 C14[13]CH17O+ 1 214.1313 9.62 214.1697 C15[13]CH21+ 1 214.1677 9.27 215.1062 C14H15O2+ 1 215.1067 -1.92 215.1426 C15H19O+ 1 215.143 -1.91 215.1783 C16H23+ 1 215.1794 -5.44 216.1488 C14[13]CH19O+ 1 216.1469 8.68 217.1223 C14H17O2+ 1 217.1223 -0.17 217.1584 C15H21O+ 1 217.1587 -1.34 219.117 C17H15+ 1 219.1168 0.95 220.1254 C17H16+ 1 220.1247 3.37 221.1312 C17H17+ 1 221.1325 -5.62 221.1521 C14H21O2+ 1 221.1536 -6.61 222.1374 C17H18+ 1 222.1403 -13.24 222.1573 C13[13]CH21O2+ 1 222.1575 -0.75 223.1476 C17H19+ 1 223.1481 -2.21 224.1515 C16[13]CH19+ 1 224.152 -2.41 225.1269 C16H17O+ 1 225.1274 -2.24 225.1632 C17H21+ 1 225.1638 -2.57 226.1331 C16H18O+ 1 226.1352 -9.46 226.1659 C16[13]CH21+ 1 226.1677 -7.92 227.1421 C16H19O+ 1 227.143 -4.2 228.1464 C15[13]CH19O+ 1 228.1469 -2.49 229.1225 C15H17O2+ 1 229.1223 0.88 229.1585 C16H21O+ 1 229.1587 -0.74 230.1653 C16H22O+ 1 230.1665 -5.32 231.1377 C15H19O2+ 1 231.138 -1.27 231.1732 C16H23O+ 1 231.1743 -4.79 233.1541 C15H21O2+ 1 233.1536 1.96 234.1406 C18H18+ 1 234.1403 1.18 239.1431 C17H19O+ 1 239.143 0.26 239.1801 C18H23+ 1 239.1794 2.92 240.1463 C16[13]CH19O+ 1 240.1469 -2.77 240.1819 C17[13]CH23+ 1 240.1833 -6.06 241.1587 C17H21O+ 1 241.1587 0.11 242.1638 C16[13]CH21O+ 1 242.1626 4.95 243.1404 C16H19O2+ 1 243.138 9.92 243.1736 C17H23O+ 1 243.1743 -2.97 244.1459 C16H20O2+ 1 244.1458 0.61 244.1769 C16[13]CH23O+ 1 244.1782 -5.47 245.1532 C16H21O2+ 1 245.1536 -1.63 246.1573 C15[13]CH21O2+ 1 246.1575 -1 247.1316 C15H19O3+ 1 247.1329 -4.97 247.1684 C16H23O2+ 1 247.1693 -3.66 249.1631 C19H21+ 1 249.1638 -2.7 250.168 C18[13]CH21+ 1 250.1677 1.45 252.1501 C18H20O+ 1 252.1509 -2.96 257.153 C17H21O2+ 1 257.1536 -2.19 257.19 C18H25O+ 1 257.19 0.18 258.1948 C17[13]CH25O+ 1 258.1939 3.36 259.1693 C17H23O2+ 1 259.1693 0.06 260.1728 C16[13]CH23O2+ 1 260.1732 -1.57 261.1813 C15[13]C2H23O2+ 1 261.1765 18.17 262.1875 C17H26O2+ 1 262.1927 -19.96 267.1739 C19H23O+ 1 267.1743 -1.66 268.1774 C18[13]CH23O+ 1 268.1782 -3.31 269.1812 C17[13]C2H23O+ 1 269.1816 -1.59 270.1619 C18H22O2+ 1 270.1614 1.78 285.1853 C19H25O2+ 1 285.1849 1.4 286.1872 C18[13]CH25O2+ 1 286.1888 -5.64 287.191 C17[13]C2H25O2+ 1 287.1922 -4.22 288.1693 C18H24O3+ 1 288.172 -9.28 303.196 C19H27O3+ 1 303.1955 1.59 304.1994 C18[13]CH27O3+ 1 304.1994 0.01 305.2023 C17[13]C2H27O3+ 1 305.2027 -1.26 PK$NUM_PEAK: 199 PK$PEAK: m/z int. rel.int. 115.0535 860 11 117.0698 1708 22 119.0846 4952 64 120.0891 696 9 121.0643 49056 643 122.0676 4532 59 123.0801 7244 94 123.115 416 5 124.083 900 11 125.0974 560 7 128.0617 1608 21 129.0691 3028 39 130.0771 792 10 131.0846 11040 144 132.0563 536 7 132.0879 1472 19 133.0636 2052 26 133.1005 11404 149 134.1044 1368 17 135.0799 6512 85 135.116 3096 40 136.0838 784 10 137.0591 528 6 137.0953 3800 49 138.0986 552 7 139.0747 772 10 141.0693 1508 19 142.0766 1184 15 143.0848 7604 99 144.0891 1352 17 145.0646 1804 23 145.0999 19260 252 146.07 584 7 146.1035 2508 32 147.0795 19684 258 147.116 6624 86 148.0838 2248 29 148.1201 1144 15 149.095 8596 112 149.131 888 11 150.1003 1032 13 151.0725 480 6 151.1113 2300 30 153.067 572 7 153.092 460 6 154.0763 484 6 155.0845 6112 80 156.09 1172 15 157.0655 1324 17 157.1003 8560 112 158.0718 668 8 158.1037 1284 16 159.0799 6344 83 159.1158 10464 137 160.0837 884 11 160.1192 1412 18 161.0953 11468 150 161.131 2856 37 162.1001 1952 25 162.1339 384 5 163.074 768 10 163.1111 14156 185 164.1148 2116 27 165.0686 456 5 165.1244 660 8 167.0841 1228 16 167.1057 3144 41 168.0921 828 10 169.0999 5968 78 170.1071 1176 15 171.0792 6780 88 171.1157 9372 122 172.0837 956 12 172.1193 1692 22 173.0953 11916 156 173.1309 1964 25 174.1009 2676 35 175.1114 5576 73 175.1487 728 9 176.1141 904 11 177.0908 540 7 177.1271 4304 56 178.1304 632 8 179.0844 724 9 179.1052 896 11 180.0917 568 7 181.1004 2808 36 181.1196 496 6 182.108 1028 13 183.1163 10628 139 184.1204 2356 30 185.095 4672 61 185.1315 8564 112 186.1004 1152 15 186.136 1488 19 187.1104 4628 60 187.1476 1296 16 188.1178 2848 37 189.0908 824 10 189.1268 11700 153 190.1299 1860 24 191.1061 1240 16 192.0915 408 5 193.1 1592 20 193.1202 1244 16 194.1062 956 12 195.1162 3084 40 196.12 848 11 197.0958 2784 36 197.1319 7612 99 198.102 912 11 198.1365 1944 25 199.1113 4860 63 199.1477 5988 78 200.1151 772 10 200.1513 1576 20 201.1264 9236 121 201.1621 916 12 202.1296 1588 20 203.1056 504 6 203.1423 4056 53 204.1457 880 11 205.1002 564 7 205.1213 684 8 207.1172 2832 37 207.1381 1452 19 208.1216 1356 17 209.1315 5148 67 210.1381 1080 14 211.1117 3268 42 211.1473 2144 28 212.1177 1888 24 212.1531 800 10 213.1272 7980 104 213.1633 3300 43 214.1334 1348 17 214.1697 500 6 215.1062 428 5 215.1426 2780 36 215.1783 604 7 216.1488 420 5 217.1223 892 11 217.1584 1388 18 219.117 476 6 220.1254 520 6 221.1312 1664 21 221.1521 4052 53 222.1374 556 7 222.1573 520 6 223.1476 7348 96 224.1515 2008 26 225.1269 4140 54 225.1632 6756 88 226.1331 1740 22 226.1659 1488 19 227.1421 13412 175 228.1464 2400 31 229.1225 1244 16 229.1585 1604 21 230.1653 552 7 231.1377 480 6 231.1732 792 10 233.1541 2092 27 234.1406 956 12 239.1431 3324 43 239.1801 4672 61 240.1463 868 11 240.1819 1272 16 241.1587 26044 341 242.1638 6608 86 243.1404 656 8 243.1736 8224 107 244.1459 3684 48 244.1769 1756 23 245.1532 7424 97 246.1573 1220 15 247.1316 436 5 247.1684 608 7 249.1631 4260 55 250.168 1140 14 252.1501 792 10 257.153 1008 13 257.19 3920 51 258.1948 796 10 259.1693 76188 999 260.1728 14248 186 261.1813 1656 21 262.1875 388 5 267.1739 18232 239 268.1774 4428 58 269.1812 492 6 270.1619 772 10 285.1853 14948 196 286.1872 4724 61 287.191 488 6 288.1693 440 5 303.196 44420 582 304.1994 11608 152 305.2023 880 11 //