ACCESSION: MSBNK-Athens_Univ-AU280205
RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; CE: 50 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 2802

CH$NAME: Testosterone
CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₈O₂
CH$EXACT_MASS: 288.2089301
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
CH$LINK: CAS 58-22-0
CH$LINK: CHEBI 17347
CH$LINK: KEGG D00075
CH$LINK: LIPIDMAPS LMST02020002
CH$LINK: PUBCHEM CID:6013
CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N
CH$LINK: CHEMSPIDER 5791
CH$LINK: COMPTOX DTXSID8022371

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.839 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$FOCUSED_ION: BASE_PEAK 289.2162
MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162
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$SPLASH: splash10-00am-0900000000-f0bef59db202222bb6c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0642 C7H9O+ 1 109.0648 -5.52
  115.0523 C9H7+ 1 115.0542 -16.31
  116.062 C9H8+ 1 116.0621 -0.87
  117.0691 C9H9+ 1 117.0699 -6.68
  119.0849 C9H11+ 1 119.0855 -5.55
  121.0642 C8H9O+ 1 121.0648 -4.65
  121.101 C9H13+ 1 121.1012 -1.59
  123.0796 C8H11O+ 1 123.0804 -7.2
  124.083 C7[13]CH11O+ 1 124.0843 -10.48
  127.0536 C10H7+ 1 127.0542 -4.79
  128.0606 C10H8+ 1 128.0621 -10.98
  129.0684 C10H9+ 1 129.0699 -11.58
  130.0756 C10H10+ 1 130.0777 -15.81
  131.0845 C10H11+ 1 131.0855 -7.96
  132.0898 C9[13]CH11+ 1 132.0894 2.47
  133.0641 C9H9O+ 1 133.0648 -4.88
  133.1001 C10H13+ 1 133.1012 -8.22
  134.1034 C9[13]CH13+ 1 134.1051 -12.17
  135.0806 C9H11O+ 1 135.0804 0.84
  135.1166 C10H15+ 1 135.1168 -1.8
  137.0957 C9H13O+ 1 137.0961 -3.05
  141.0688 C11H9+ 1 141.0699 -7.48
  142.077 C11H10+ 1 142.0777 -5.03
  143.084 C11H11+ 1 143.0855 -10.92
  144.0913 C11H12+ 1 144.0934 -14.37
  145.0625 C10H9O+ 1 145.0648 -15.53
  145.1004 C11H13+ 1 145.1012 -5.02
  146.1042 C10[13]CH13+ 1 146.1051 -5.84
  147.081 C10H11O+ 1 147.0804 3.89
  147.116 C11H15+ 1 147.1168 -5.62
  149.0938 C10H13O+ 1 149.0961 -15.13
  149.1313 C11H17+ 1 149.1325 -7.66
  153.0685 C12H9+ 1 153.0699 -8.75
  154.0761 C12H10+ 1 154.0777 -10.08
  155.0836 C12H11+ 1 155.0855 -12.26
  156.0912 C12H12+ 1 156.0934 -14.11
  157.0999 C12H13+ 1 157.1012 -8.16
  158.1048 C11[13]CH13+ 1 158.1051 -1.53
  159.1161 C12H15+ 1 159.1168 -4.72
  161.0939 C11H13O+ 1 161.0961 -13.91
  161.1298 C12H17+ 1 161.1325 -16.62
  163.1105 C11H15O+ 1 163.1117 -7.48
  165.0693 C13H9+ 1 165.0699 -3.73
  167.0849 C13H11+ 1 167.0855 -3.98
  168.0918 C13H12+ 1 168.0934 -9
  169.0996 C13H13+ 1 169.1012 -9.34
  170.1064 C13H14+ 1 170.109 -15.57
  171.1153 C13H15+ 1 171.1168 -8.91
  173.1304 C13H17+ 1 173.1325 -12.16
  174.1007 C12H14O+ 1 174.1039 -18.29
  175.1125 C12H15O+ 1 175.1117 4.41
  177.1248 C12H17O+ 1 177.1274 -14.62
  181.0991 C14H13+ 1 181.1012 -11.54
  182.1065 C14H14+ 1 182.109 -13.51
  183.1155 C14H15+ 1 183.1168 -7.07
  185.1302 C14H17+ 1 185.1325 -12.39
  187.1462 C14H19+ 1 187.1481 -10.5
  189.1236 C13H17O+ 1 189.1274 -20.24
  195.1182 C15H15+ 1 195.1168 6.8
  197.1309 C15H17+ 1 197.1325 -8.15
  198.1357 C14[13]CH17+ 1 198.1364 -3.26
  199.1475 C15H19+ 1 199.1481 -3.05
  209.1307 C16H17+ 1 209.1325 -8.49
  213.1642 C16H21+ 1 213.1638 1.96
  223.1481 C17H19+ 1 223.1481 -0.3
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  109.0642 600 68
  115.0523 2004 229
  116.062 532 60
  117.0691 2284 261
  119.0849 3884 444
  121.0642 1928 220
  121.101 928 106
  123.0796 8724 999
  124.083 1008 115
  127.0536 400 45
  128.0606 4140 474
  129.0684 4520 517
  130.0756 1920 219
  131.0845 5544 634
  132.0898 548 62
  133.0641 388 44
  133.1001 4388 502
  134.1034 416 47
  135.0806 448 51
  135.1166 412 47
  137.0957 556 63
  141.0688 3220 368
  142.077 3124 357
  143.084 4312 493
  144.0913 1840 210
  145.0625 472 54
  145.1004 5628 644
  146.1042 856 98
  147.081 684 78
  147.116 2388 273
  149.0938 800 91
  149.1313 336 38
  153.0685 1044 119
  154.0761 964 110
  155.0836 2452 280
  156.0912 1632 186
  157.0999 3360 384
  158.1048 596 68
  159.1161 2888 330
  161.0939 832 95
  161.1298 672 76
  163.1105 604 69
  165.0693 380 43
  167.0849 1332 152
  168.0918 1040 119
  169.0996 1960 224
  170.1064 728 83
  171.1153 2156 246
  173.1304 960 109
  174.1007 312 35
  175.1125 392 44
  177.1248 456 52
  181.0991 564 64
  182.1065 632 72
  183.1155 1544 176
  185.1302 932 106
  187.1462 604 69
  189.1236 392 44
  195.1182 436 49
  197.1309 1124 128
  198.1357 300 34
  199.1475 960 109
  209.1307 504 57
  213.1642 308 35
  223.1481 548 62
//