ACCESSION: MSBNK-Athens_Univ-AU280302
RECORD_TITLE: 4-Androstene-3,17-dione; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.401 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$FOCUSED_ION: BASE_PEAK 299.2007
MS$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$SPLASH: splash10-000i-0190000000-5e95bb2f329f4a53e49a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0795 C8H11O+ 1 123.0804 -7.38
  131.084 C10H11+ 1 131.0855 -11.39
  133.0997 C10H13+ 1 133.1012 -11.38
  145.0994 C11H13+ 1 145.1012 -12
  147.1152 C11H15+ 1 147.1168 -10.99
  159.1157 C12H15+ 1 159.1168 -7.04
  161.0963 C11H13O+ 1 161.0961 1.36
  161.132 C12H17+ 1 161.1325 -3.1
  169.0994 C13H13+ 1 169.1012 -10.56
  171.1163 C13H15+ 1 171.1168 -2.96
  173.1313 C13H17+ 1 173.1325 -6.56
  174.1354 C12[13]CH17+ 1 174.1364 -5.43
  183.1162 C14H15+ 1 183.1168 -3.59
  185.1313 C14H17+ 1 185.1325 -6.29
  187.1474 C14H19+ 1 187.1481 -4.04
  191.1425 C13H19O+ 1 191.143 -2.83
  195.1157 C15H15+ 1 195.1168 -5.65
  199.1454 C15H19+ 1 199.1481 -13.45
  205.1576 C14H21O+ 1 205.1587 -5.4
  209.1316 C16H17+ 1 209.1325 -3.98
  211.1471 C16H19+ 1 211.1481 -4.85
  212.1509 C16H20+ 1 212.156 -23.84
  213.1265 C15H17O+ 1 213.1274 -4.36
  217.1576 C15H21O+ 1 217.1587 -5.02
  225.1641 C17H21+ 1 225.1638 1.34
  227.1794 C17H23+ 1 227.1794 -0.08
  229.1578 C16H21O+ 1 229.1587 -3.77
  241.1947 C18H25+ 1 241.1951 -1.53
  251.1782 C19H23+ 1 251.1794 -4.72
  252.1819 C18[13]CH23+ 1 252.1833 -5.85
  269.1889 C19H25O+ 1 269.19 -4.09
  270.1932 C18[13]CH25O+ 1 270.1939 -2.67
  287.2004 C19H27O2+ 1 287.2006 -0.5
  288.2035 C18[13]CH27O2+ 1 288.2045 -3.26
  289.2065 C17[13]C2H27O2+ 1 289.2078 -4.56
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  123.0795 4996 23
  131.084 1336 6
  133.0997 2808 13
  145.0994 2936 13
  147.1152 2420 11
  159.1157 3548 16
  161.0963 1108 5
  161.132 1548 7
  169.0994 1468 6
  171.1163 1632 7
  173.1313 6336 30
  174.1354 1060 5
  183.1162 1244 5
  185.1313 3800 18
  187.1474 2884 13
  191.1425 1408 6
  195.1157 1080 5
  199.1454 1320 6
  205.1576 1600 7
  209.1316 1756 8
  211.1471 6508 30
  212.1509 1900 9
  213.1265 1304 6
  217.1576 2480 11
  225.1641 1136 5
  227.1794 1736 8
  229.1578 5164 24
  241.1947 1324 6
  251.1782 5980 28
  252.1819 1304 6
  269.1889 17544 83
  270.1932 4924 23
  287.2004 210432 999
  288.2035 41468 196
  289.2065 5232 24
//