ACCESSION: MSBNK-Athens_Univ-AU280206
RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; CE: Ramp 21.2-31.8 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.2-31.8 eV
AC$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 9.850 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$FOCUSED_ION: BASE_PEAK 289.216
MS$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$SPLASH: splash10-000b-8890000000-2a076f3d02d3a08b682f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0539 C5H7+ 1 67.0542 -5.23
  69.0694 C5H9+ 1 69.0699 -6.91
  79.0537 C6H7+ 1 79.0542 -6.8
  81.0694 C6H9+ 1 81.0699 -5.36
  83.0487 C5H7O+ 1 83.0491 -5.21
  91.0542 C7H7+ 1 91.0542 -0.06
  93.0701 C7H9+ 1 93.0699 2.77
  95.0858 C7H11+ 1 95.0855 2.98
  97.0653 C6H9O+ 1 97.0648 5.68
  98.0685 C5[13]CH9O+ 1 98.0687 -1.57
  105.0704 C8H9+ 1 105.0699 4.64
  107.0861 C8H11+ 1 107.0855 5.67
  109.0662 C7H9O+ 1 109.0648 13.18
  110.0688 C6[13]CH9O+ 1 110.0687 1
  119.0849 C9H11+ 1 119.0855 -5.33
  121.0643 C8H9O+ 1 121.0648 -3.82
  121.1008 C9H13+ 1 121.1012 -2.88
  123.0799 C8H11O+ 1 123.0804 -4.74
  124.0833 C7[13]CH11O+ 1 124.0843 -8.08
  131.0845 C10H11+ 1 131.0855 -8.09
  133.1002 C10H13+ 1 133.1012 -7.6
  135.1161 C10H15+ 1 135.1168 -5.4
  137.0941 C9H13O+ 1 137.0961 -14.55
  143.0849 C11H11+ 1 143.0855 -4.46
  145.1002 C11H13+ 1 145.1012 -7.05
  147.1159 C11H15+ 1 147.1168 -6.01
  149.0947 C10H13O+ 1 149.0961 -9.58
  149.1307 C11H17+ 1 149.1325 -11.65
  157.1 C12H13+ 1 157.1012 -7.26
  159.116 C12H15+ 1 159.1168 -5.47
  160.1193 C11[13]CH15+ 1 160.1207 -8.72
  161.0939 C11H13O+ 1 161.0961 -13.49
  161.1313 C12H17+ 1 161.1325 -7.59
  163.1103 C11H15O+ 1 163.1117 -9
  163.1463 C12H19+ 1 163.1481 -11.24
  169.1006 C13H13+ 1 169.1012 -3.42
  171.1155 C13H15+ 1 171.1168 -7.95
  173.1314 C13H17+ 1 173.1325 -6.24
  175.1105 C12H15O+ 1 175.1117 -6.93
  175.1469 C13H19+ 1 175.1481 -7.06
  176.1498 C12[13]CH19+ 1 176.152 -12.39
  177.1266 C12H17O+ 1 177.1274 -4.25
  183.1161 C14H15+ 1 183.1168 -4.12
  185.1317 C14H17+ 1 185.1325 -4.25
  187.1473 C14H19+ 1 187.1481 -4.36
  188.1506 C13[13]CH19+ 1 188.152 -7.45
  189.1267 C13H17O+ 1 189.1274 -3.9
  189.1628 C14H21+ 1 189.1638 -4.91
  197.1307 C15H17+ 1 197.1325 -8.77
  199.1468 C15H19+ 1 199.1481 -6.5
  201.1628 C15H21+ 1 201.1638 -4.62
  203.142 C14H19O+ 1 203.143 -5.05
  211.1476 C16H19+ 1 211.1481 -2.37
  213.1628 C16H21+ 1 213.1638 -4.67
  214.1654 C15[13]CH21+ 1 214.1677 -10.73
  215.142 C15H19O+ 1 215.143 -4.64
  217.1584 C15H21O+ 1 217.1587 -1.18
  219.1735 C15H23O+ 1 219.1743 -3.61
  225.1634 C17H21+ 1 225.1638 -1.7
  227.1785 C17H23+ 1 227.1794 -4.14
  243.2088 C18H27+ 1 243.2107 -7.84
  245.1894 C17H25O+ 1 245.19 -2.61
  253.1951 C19H25+ 1 253.1951 0.26
  254.1981 C18[13]CH25+ 1 254.199 -3.33
  271.2055 C19H27O+ 1 271.2056 -0.34
  272.2085 C18[13]CH27O+ 1 272.2095 -4
  289.2162 C19H29O2+ 1 289.2162 -0.15
  290.2196 C18[13]CH29O2+ 1 290.2201 -1.66
  291.2218 C17[13]C2H29O2+ 1 291.2235 -5.68
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  67.0539 3360 12
  69.0694 5000 18
  79.0537 10928 39
  81.0694 16908 61
  83.0487 20516 74
  91.0542 2092 7
  93.0701 8464 30
  95.0858 8344 30
  97.0653 276424 999
  98.0685 15804 57
  105.0704 3516 12
  107.0861 5168 18
  109.0662 132140 477
  110.0688 9196 33
  119.0849 4856 17
  121.0643 3316 11
  121.1008 4812 17
  123.0799 20128 72
  124.0833 1636 5
  131.0845 3624 13
  133.1002 6820 24
  135.1161 3372 12
  137.0941 1972 7
  143.0849 3200 11
  145.1002 7564 27
  147.1159 12548 45
  149.0947 2192 7
  149.1307 2620 9
  157.1 6492 23
  159.116 12212 44
  160.1193 1600 5
  161.0939 2420 8
  161.1313 10112 36
  163.1103 4544 16
  163.1463 4176 15
  169.1006 1772 6
  171.1155 7164 25
  173.1314 4956 17
  175.1105 3500 12
  175.1469 12080 43
  176.1498 1596 5
  177.1266 7592 27
  183.1161 3732 13
  185.1317 3768 13
  187.1473 10772 38
  188.1506 1776 6
  189.1267 3184 11
  189.1628 6728 24
  197.1307 7504 27
  199.1468 6756 24
  201.1628 6176 22
  203.142 1412 5
  211.1476 4832 17
  213.1628 11200 40
  214.1654 2064 7
  215.142 2572 9
  217.1584 2712 9
  219.1735 1684 6
  225.1634 2540 9
  227.1785 3872 13
  243.2088 1424 5
  245.1894 1908 6
  253.1951 33636 121
  254.1981 7128 25
  271.2055 36232 130
  272.2085 7572 27
  289.2162 214952 776
  290.2196 49216 177
  291.2218 4992 18
//