ACCESSION: MSBNK-Athens_Univ-AU281502
RECORD_TITLE: 11-Ketotestosterone; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 7.896 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$FOCUSED_ION: BASE_PEAK 303.1955
MS$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$SPLASH: splash10-0udi-0139000000-65340c014ba2ba1ad5f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.064 C8H9O+ 1 121.0648 -6.28
  131.0846 C10H11+ 1 131.0855 -6.89
  133.1 C10H13+ 1 133.1012 -8.87
  135.0791 C9H11O+ 1 135.0804 -9.87
  137.0948 C9H13O+ 1 137.0961 -9.16
  145.0997 C11H13+ 1 145.1012 -10.43
  147.0792 C10H11O+ 1 147.0804 -8.39
  147.1159 C11H15+ 1 147.1168 -6.59
  149.0952 C10H13O+ 1 149.0961 -5.69
  151.1108 C10H15O+ 1 151.1117 -6.56
  159.079 C11H11O+ 1 159.0804 -9.03
  159.1156 C12H15+ 1 159.1168 -7.88
  161.095 C11H13O+ 1 161.0961 -7.04
  163.1107 C11H15O+ 1 163.1117 -6.65
  167.1048 C10H15O2+ 1 167.1067 -11.36
  171.0789 C12H11O+ 1 171.0804 -9
  171.1148 C13H15+ 1 171.1168 -11.92
  173.0948 C12H13O+ 1 173.0961 -7.45
  177.1269 C12H17O+ 1 177.1274 -2.65
  187.1108 C13H15O+ 1 187.1117 -4.88
  189.126 C13H17O+ 1 189.1274 -7.57
  201.1261 C14H17O+ 1 201.1274 -6.58
  211.1101 C15H15O+ 1 211.1117 -7.89
  213.1264 C15H17O+ 1 213.1274 -4.76
  223.1469 C17H19+ 1 223.1481 -5.46
  225.1262 C16H17O+ 1 225.1274 -5.39
  225.1627 C17H21+ 1 225.1638 -4.69
  227.1421 C16H19O+ 1 227.143 -4.32
  239.1419 C17H19O+ 1 239.143 -4.83
  239.1781 C18H23+ 1 239.1794 -5.53
  241.1577 C17H21O+ 1 241.1587 -4.19
  242.1615 C16[13]CH21O+ 1 242.1626 -4.37
  243.1731 C17H23O+ 1 243.1743 -5.26
  245.1527 C16H21O2+ 1 245.1536 -3.5
  249.1624 C19H21+ 1 249.1638 -5.43
  257.1886 C18H25O+ 1 257.19 -5.59
  259.1686 C17H23O2+ 1 259.1693 -2.53
  260.1714 C16[13]CH23O2+ 1 260.1732 -6.91
  267.1735 C19H23O+ 1 267.1743 -2.99
  268.1771 C18[13]CH23O+ 1 268.1782 -4.25
  285.1846 C19H25O2+ 1 285.1849 -1.12
  286.188 C18[13]CH25O2+ 1 286.1888 -2.97
  303.1953 C19H27O3+ 1 303.1955 -0.69
  304.1984 C18[13]CH27O3+ 1 304.1994 -3.19
  305.2013 C17[13]C2H27O3+ 1 305.2027 -4.69
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  121.064 27484 51
  131.0846 5972 11
  133.1 5964 11
  135.0791 3252 6
  137.0948 2788 5
  145.0997 5416 10
  147.0792 12244 23
  147.1159 3192 6
  149.0952 3536 6
  151.1108 3508 6
  159.079 3484 6
  159.1156 6132 11
  161.095 4552 8
  163.1107 4060 7
  167.1048 3160 5
  171.0789 4736 8
  171.1148 3416 6
  173.0948 9356 17
  177.1269 2832 5
  187.1108 3056 5
  189.126 4008 7
  201.1261 3740 7
  211.1101 2708 5
  213.1264 6496 12
  223.1469 4628 8
  225.1262 2792 5
  225.1627 4840 9
  227.1421 11828 22
  239.1419 2940 5
  239.1781 4032 7
  241.1577 16432 31
  242.1615 3628 6
  243.1731 9168 17
  245.1527 5900 11
  249.1624 5476 10
  257.1886 5996 11
  259.1686 36440 68
  260.1714 6828 12
  267.1735 39724 75
  268.1771 8676 16
  285.1846 29276 55
  286.188 7476 14
  303.1953 528336 999
  304.1984 105392 199
  305.2013 11272 21
//