ACCESSION: MSBNK-Athens_Univ-AU281602
RECORD_TITLE: 17alpha-Methyltestosterone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.354 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$FOCUSED_ION: BASE_PEAK 303.2322
MS$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$SPLASH: splash10-0udi-0239000000-43f151b93c4dd48b4ff5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.1006 C9H13+ 1 121.1012 -4.36
  123.0795 C8H11O+ 1 123.0804 -7.98
  133.1006 C10H13+ 1 133.1012 -4.57
  135.116 C10H15+ 1 135.1168 -6.42
  145.1003 C11H13+ 1 145.1012 -5.96
  147.1163 C11H15+ 1 147.1168 -3.86
  149.1315 C11H17+ 1 149.1325 -6.73
  159.116 C12H15+ 1 159.1168 -5.44
  161.1318 C12H17+ 1 161.1325 -4.44
  163.1107 C11H15O+ 1 163.1117 -6.21
  163.1469 C12H19+ 1 163.1481 -7.6
  171.1157 C13H15+ 1 171.1168 -6.34
  173.1316 C13H17+ 1 173.1325 -5.12
  175.1472 C13H19+ 1 175.1481 -5.07
  177.1264 C12H17O+ 1 177.1274 -5.32
  177.1631 C13H21+ 1 177.1638 -3.65
  185.1317 C14H17+ 1 185.1325 -4.3
  187.1476 C14H19+ 1 187.1481 -3.01
  189.1633 C14H21+ 1 189.1638 -2.29
  190.1659 C13[13]CH21+ 1 190.1677 -9.13
  199.1475 C15H19+ 1 199.1481 -3.32
  201.1633 C15H21+ 1 201.1638 -2.54
  203.1789 C15H23+ 1 203.1794 -2.72
  211.1472 C16H19+ 1 211.1481 -4.42
  215.1793 C16H23+ 1 215.1794 -0.4
  225.1636 C17H21+ 1 225.1638 -0.87
  227.1793 C17H23+ 1 227.1794 -0.36
  228.182 C16[13]CH23+ 1 228.1833 -5.99
  229.1583 C16H21O+ 1 229.1587 -1.82
  243.1742 C17H23O+ 1 243.1743 -0.6
  245.1897 C17H25O+ 1 245.19 -1.15
  246.193 C16[13]CH25O+ 1 246.1939 -3.72
  267.2111 C20H27+ 1 267.2107 1.25
  268.2143 C19[13]CH27+ 1 268.2146 -1.33
  285.2217 C20H29O+ 1 285.2213 1.43
  286.2247 C19[13]CH29O+ 1 286.2252 -1.72
  303.2326 C20H31O2+ 1 303.2319 2.58
  304.2359 C19[13]CH31O2+ 1 304.2358 0.61
  305.2387 C18[13]C2H31O2+ 1 305.2391 -1.23
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  121.1006 9140 8
  123.0795 11340 10
  133.1006 10016 9
  135.116 10392 9
  145.1003 8084 7
  147.1163 6924 6
  149.1315 8732 7
  159.116 18948 17
  161.1318 12964 11
  163.1107 7184 6
  163.1469 6416 5
  171.1157 8372 7
  173.1316 9324 8
  175.1472 14488 13
  177.1264 19972 18
  177.1631 30772 27
  185.1317 9760 8
  187.1476 8616 7
  189.1633 69268 62
  190.1659 11024 10
  199.1475 6408 5
  201.1633 15044 13
  203.1789 19120 17
  211.1472 17084 15
  215.1793 10212 9
  225.1636 8412 7
  227.1793 44256 40
  228.182 7932 7
  229.1583 13588 12
  243.1742 5868 5
  245.1897 45536 41
  246.193 8472 7
  267.2111 85152 77
  268.2143 20152 18
  285.2217 231112 210
  286.2247 45328 41
  303.2326 1099272 999
  304.2359 204156 185
  305.2387 20856 18
//