MassBank Record: AU281606

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17alpha-Methyltestosterone; LC-ESI-QTOF; MS2; CE: Ramp 21.7-32.5 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU281606
RECORD_TITLE: 17alpha-Methyltestosterone; LC-ESI-QTOF; MS2; CE: Ramp 21.7-32.5 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 2816

CH$NAME: 17alpha-Methyltestosterone CH$NAME: Methyltestosterone CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C20H30O2 CH$EXACT_MASS: 302.2245802 CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: CHEBI 27436 CH$LINK: KEGG C07198 CH$LINK: LIPIDMAPS LMST02020029 CH$LINK: PUBCHEM CID:6010 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N CH$LINK: CHEMSPIDER 5788 CH$LINK: COMPTOX DTXSID1033664
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.7-32.5 eV AC$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 10.352 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$FOCUSED_ION: BASE_PEAK 303.2319 MS$FOCUSED_ION: PRECURSOR_M/Z 303.2319 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: splash10-0k92-6955000000-c891786bb389620a7e71 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0539 C4H7+ 1 55.0542 -6.65 67.0538 C5H7+ 1 67.0542 -5.96 69.0693 C5H9+ 1 69.0699 -8.72 71.0484 C4H7O+ 1 71.0491 -9.83 79.054 C6H7+ 1 79.0542 -2.93 81.0697 C6H9+ 1 81.0699 -2.19 83.0489 C5H7O+ 1 83.0491 -3.47 83.085 C6H11+ 1 83.0855 -6.45 85.0647 C5H9O+ 1 85.0648 -0.96 91.0545 C7H7+ 1 91.0542 2.61 93.0704 C7H9+ 1 93.0699 5.24 95.086 C7H11+ 1 95.0855 5.06 96.0889 C6[13]CH11+ 1 96.0894 -5.29 97.0655 C6H9O+ 1 97.0648 7.44 98.0687 C5[13]CH9O+ 1 98.0687 0.28 105.0711 C8H9+ 1 105.0699 11.84 107.0868 C8H11+ 1 107.0855 11.76 109.0665 C7H9O+ 1 109.0648 15.86 110.0694 C6[13]CH9O+ 1 110.0687 6.52 119.0857 C9H11+ 1 119.0855 1.43 121.0647 C8H9O+ 1 121.0648 -0.46 121.1014 C9H13+ 1 121.1012 1.71 122.1048 C8[13]CH13+ 1 122.1051 -2.22 123.0803 C8H11O+ 1 123.0804 -1.35 123.1159 C9H15+ 1 123.1168 -7.29 124.0841 C7[13]CH11O+ 1 124.0843 -1.75 131.0848 C10H11+ 1 131.0855 -5.53 133.1008 C10H13+ 1 133.1012 -2.48 135.0794 C9H11O+ 1 135.0804 -7.91 135.116 C10H15+ 1 135.1168 -6.38 137.0961 C9H13O+ 1 137.0961 -0.16 137.1314 C10H17+ 1 137.1325 -7.49 143.0844 C11H11+ 1 143.0855 -7.92 145.1003 C11H13+ 1 145.1012 -6.22 147.116 C11H15+ 1 147.1168 -5.78 149.095 C10H13O+ 1 149.0961 -7.23 149.132 C11H17+ 1 149.1325 -3.41 151.1109 C10H15O+ 1 151.1117 -5.51 155.0841 C12H11+ 1 155.0855 -9.02 157.1002 C12H13+ 1 157.1012 -6.09 159.1162 C12H15+ 1 159.1168 -3.85 160.1194 C11[13]CH15+ 1 160.1207 -8.02 161.0945 C11H13O+ 1 161.0961 -10.16 161.1316 C12H17+ 1 161.1325 -5.51 162.1348 C11[13]CH17+ 1 162.1364 -9.81 163.1107 C11H15O+ 1 163.1117 -6.39 163.147 C12H19+ 1 163.1481 -6.99 169.101 C13H13+ 1 169.1012 -0.89 171.1163 C13H15+ 1 171.1168 -3.29 173.1318 C13H17+ 1 173.1325 -3.81 175.1102 C12H15O+ 1 175.1117 -8.85 175.1475 C13H19+ 1 175.1481 -3.65 177.1265 C12H17O+ 1 177.1274 -5.14 177.1631 C13H21+ 1 177.1638 -3.67 178.13 C11[13]CH17O+ 1 178.1313 -7.05 178.1653 C12[13]CH21+ 1 178.1677 -13.28 183.115 C14H15+ 1 183.1168 -10.15 185.1319 C14H17+ 1 185.1325 -3.27 186.1345 C13[13]CH17+ 1 186.1364 -10.17 187.1473 C14H19+ 1 187.1481 -4.5 188.151 C13[13]CH19+ 1 188.152 -5.29 189.127 C13H17O+ 1 189.1274 -2.33 189.1634 C14H21+ 1 189.1638 -2.1 190.1668 C13[13]CH21+ 1 190.1677 -4.6 191.143 C13H19O+ 1 191.143 -0.09 197.1319 C15H17+ 1 197.1325 -3.07 199.1474 C15H19+ 1 199.1481 -3.66 201.1632 C15H21+ 1 201.1638 -2.71 202.1661 C14[13]CH21+ 1 202.1677 -7.57 203.1427 C14H19O+ 1 203.143 -1.87 203.1791 C15H23+ 1 203.1794 -1.72 204.1825 C14[13]CH23+ 1 204.1833 -4.27 211.1481 C16H19+ 1 211.1481 -0.2 212.1517 C15[13]CH19+ 1 212.152 -1.54 215.1419 C15H19O+ 1 215.143 -5.45 215.179 C16H23+ 1 215.1794 -1.81 225.1634 C17H21+ 1 225.1638 -1.8 227.1796 C17H23+ 1 227.1794 0.61 228.183 C16[13]CH23+ 1 228.1833 -1.36 229.1586 C16H21O+ 1 229.1587 -0.54 230.1619 C15[13]CH21O+ 1 230.1626 -3.12 239.1803 C18H23+ 1 239.1794 3.53 241.1952 C18H25+ 1 241.1951 0.33 243.1746 C17H23O+ 1 243.1743 1.1 243.2113 C18H27+ 1 243.2107 2.28 245.1904 C17H25O+ 1 245.19 1.68 246.1938 C16[13]CH25O+ 1 246.1939 -0.27 267.2113 C20H27+ 1 267.2107 2.23 268.214 C19[13]CH27+ 1 268.2146 -2.4 285.2218 C20H29O+ 1 285.2213 1.67 286.225 C19[13]CH29O+ 1 286.2252 -0.61 287.2269 C18[13]C2H29O+ 1 287.2286 -5.8 303.2322 C20H31O2+ 1 303.2319 1.03 304.236 C19[13]CH31O2+ 1 304.2358 0.73 305.239 C18[13]C2H31O2+ 1 305.2391 -0.4 PK$NUM_PEAK: 95 PK$PEAK: m/z int. rel.int. 55.0539 1960 6 67.0538 6744 21 69.0693 6600 21 71.0484 2000 6 79.054 13368 42 81.0697 22164 71 83.0489 24688 79 83.085 2008 6 85.0647 3488 11 91.0545 5564 17 93.0704 14648 47 95.086 39828 127 96.0889 2988 9 97.0655 311252 999 98.0687 18756 60 105.0711 7000 22 107.0868 16276 52 109.0665 205440 659 110.0694 12348 39 119.0857 13908 44 121.0647 7664 24 121.1014 16332 52 122.1048 2072 6 123.0803 22180 71 123.1159 2088 6 124.0841 2156 6 131.0848 4880 15 133.1008 14832 47 135.0794 1660 5 135.116 10380 33 137.0961 3628 11 137.1314 2820 9 143.0844 2824 9 145.1003 8988 28 147.116 11736 37 149.095 6388 20 149.132 9312 29 151.1109 1716 5 155.0841 1648 5 157.1002 7012 22 159.1162 18212 58 160.1194 2812 9 161.0945 2580 8 161.1316 15068 48 162.1348 2408 7 163.1107 7272 23 163.147 4632 14 169.101 2660 8 171.1163 9452 30 173.1318 9064 29 175.1102 3384 10 175.1475 14504 46 177.1265 16644 53 177.1631 18224 58 178.13 2452 7 178.1653 3240 10 183.115 1864 5 185.1319 12184 39 186.1345 1812 5 187.1473 8444 27 188.151 1996 6 189.127 4764 15 189.1634 41012 131 190.1668 5952 19 191.143 4916 15 197.1319 4448 14 199.1474 6828 21 201.1632 10348 33 202.1661 1868 5 203.1427 1924 6 203.1791 10504 33 204.1825 1680 5 211.1481 13264 42 212.1517 2696 8 215.1419 4276 13 215.179 7384 23 225.1634 6628 21 227.1796 35524 114 228.183 6668 21 229.1586 8988 28 230.1619 2012 6 239.1803 1720 5 241.1952 2188 7 243.1746 3992 12 243.2113 1692 5 245.1904 33860 108 246.1938 5340 17 267.2113 49040 157 268.214 11628 37 285.2218 108228 347 286.225 23464 75 287.2269 1740 5 303.2322 280128 899 304.236 79816 256 305.239 7320 23 //