ACCESSION: MSBNK-Athens_Univ-AU280305
RECORD_TITLE: 4-Androstene-3,17-dione; 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 2803

CH$NAME: 4-Androstene-3,17-dione
CH$NAME: Androstenedione
CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₆O₂
CH$EXACT_MASS: 286.1932801
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
CH$IUPAC: InChI=1S/C19H26O2/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/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
CH$LINK: CAS 63-05-8
CH$LINK: CHEBI 16422
CH$LINK: KEGG C00280
CH$LINK: LIPIDMAPS LMST02020007
CH$LINK: PUBCHEM CID:6128
CH$LINK: INCHIKEY AEMFNILZOJDQLW-QAGGRKNESA-N
CH$LINK: CHEMSPIDER 5898
CH$LINK: COMPTOX DTXSID8024523

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 9.387 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$FOCUSED_ION: BASE_PEAK 299.2005
MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006
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$SPLASH: splash10-00c3-0900000000-3c7d38362f98f696500b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0531 C9H7+ 1 115.0542 -9.68
  116.0596 C9H8+ 1 116.0621 -20.93
  117.0695 C9H9+ 1 117.0699 -3.17
  119.0842 C9H11+ 1 119.0855 -11.39
  121.0652 C8H9O+ 1 121.0648 3.69
  123.0795 C8H11O+ 1 123.0804 -7.31
  124.0833 C7[13]CH11O+ 1 124.0843 -8.7
  128.0613 C10H8+ 1 128.0621 -5.96
  129.0694 C10H9+ 1 129.0699 -3.82
  130.0757 C10H10+ 1 130.0777 -15.18
  131.0842 C10H11+ 1 131.0855 -10.43
  132.0873 C9[13]CH11+ 1 132.0894 -16.36
  133.0997 C10H13+ 1 133.1012 -11.35
  135.08 C9H11O+ 1 135.0804 -3.22
  141.0685 C11H9+ 1 141.0699 -10.08
  142.0766 C11H10+ 1 142.0777 -8.1
  143.0842 C11H11+ 1 143.0855 -9.1
  144.0922 C11H12+ 1 144.0934 -8.27
  145.0638 C10H9O+ 1 145.0648 -6.94
  145.1001 C11H13+ 1 145.1012 -7.54
  146.1053 C10[13]CH13+ 1 146.1051 1.73
  147.1161 C11H15+ 1 147.1168 -5.12
  149.0952 C10H13O+ 1 149.0961 -6.13
  152.0614 C12H8+ 1 152.0621 -4.54
  153.069 C12H9+ 1 153.0699 -5.95
  154.0753 C12H10+ 1 154.0777 -15.45
  155.0842 C12H11+ 1 155.0855 -8.58
  156.0911 C12H12+ 1 156.0934 -14.56
  157.0996 C12H13+ 1 157.1012 -9.95
  159.1161 C12H15+ 1 159.1168 -4.6
  165.068 C13H9+ 1 165.0699 -11.23
  166.0763 C13H10+ 1 166.0777 -8.56
  167.0844 C13H11+ 1 167.0855 -6.76
  168.0907 C13H12+ 1 168.0934 -15.71
  169.1006 C13H13+ 1 169.1012 -3.12
  170.107 C13H14+ 1 170.109 -11.53
  171.1161 C13H15+ 1 171.1168 -3.96
  173.1323 C13H17+ 1 173.1325 -1.3
  179.0872 C14H11+ 1 179.0855 9.54
  180.0912 C14H12+ 1 180.0934 -11.95
  181.0986 C14H13+ 1 181.1012 -14.13
  183.1166 C14H15+ 1 183.1168 -1.2
  185.1317 C14H17+ 1 185.1325 -4.12
  194.1088 C15H14+ 1 194.109 -1.19
  196.1229 C15H16+ 1 196.1247 -8.98
  199.1473 C15H19+ 1 199.1481 -4.34
  214.1341 C15H18O+ 1 214.1352 -5.34
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  115.0531 972 252
  116.0596 468 121
  117.0695 1296 336
  119.0842 1780 462
  121.0652 308 79
  123.0795 3848 999
  124.0833 464 120
  128.0613 3192 828
  129.0694 2488 645
  130.0757 1492 387
  131.0842 2600 675
  132.0873 432 112
  133.0997 1160 301
  135.08 320 83
  141.0685 1408 365
  142.0766 1544 400
  143.0842 2780 721
  144.0922 1152 299
  145.0638 516 133
  145.1001 2216 575
  146.1053 344 89
  147.1161 444 115
  149.0952 408 105
  152.0614 304 78
  153.069 888 230
  154.0753 740 192
  155.0842 1620 420
  156.0911 960 249
  157.0996 1384 359
  159.1161 1348 349
  165.068 844 219
  166.0763 460 119
  167.0844 1072 278
  168.0907 560 145
  169.1006 1292 335
  170.107 480 124
  171.1161 644 167
  173.1323 664 172
  179.0872 380 98
  180.0912 492 127
  181.0986 1124 291
  183.1166 660 171
  185.1317 672 174
  194.1088 408 105
  196.1229 424 110
  199.1473 440 114
  214.1341 328 85
//