ACCESSION: MSBNK-UFZ-WANA050213D9F1PH
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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: 286.193280072
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$LINK: KEGG D00051
CH$LINK: LIPIDMAPS LMST02020007
CH$LINK: PUBCHEM CID:6128
CH$LINK: INCHIKEY AEMFNILZOJDQLW-QAGGRKNESA-N
CH$LINK: CHEMSPIDER 5898
CH$LINK: COMPTOX DTXSID8024523

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.080 min

MS$FOCUSED_ION: BASE_PEAK 287.2007
MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10230983
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-052b-9810000000-df433808892594507f77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.12
  81.07 C6H9+ 1 81.0699 1.52
  83.0492 C5H7O+ 1 83.0491 1.07
  93.0699 C7H9+ 1 93.0699 0.75
  95.0857 C7H11+ 1 95.0855 1.91
  97.0649 C6H9O+ 1 97.0648 1.54
  105.07 C8H9+ 1 105.0699 1.46
  107.0856 C8H11+ 1 107.0855 1
  109.0649 C7H9O+ 1 109.0648 1.12
  119.0857 C9H11+ 1 119.0855 1.14
  121.1013 C9H13+ 1 121.1012 1.06
  123.0806 C8H11O+ 1 123.0804 1.16
  131.0859 C10H11+ 1 131.0855 2.93
  133.1013 C10H13+ 1 133.1012 0.83
  135.1168 C10H15+ 1 135.1168 -0.31
  137.0958 C9H13O+ 1 137.0961 -1.81
  143.0857 C11H11+ 1 143.0855 1.25
  145.1013 C11H13+ 1 145.1012 1.13
  147.117 C11H15+ 1 147.1168 1.21
  149.0963 C10H13O+ 1 149.0961 1.56
  157.101 C12H13+ 1 157.1012 -0.98
  159.1171 C12H15+ 1 159.1168 1.71
  161.133 C12H17+ 1 161.1325 3
  169.1013 C13H13+ 1 169.1012 0.85
  171.1173 C13H15+ 1 171.1168 2.72
  173.1326 C13H17+ 1 173.1325 0.59
  175.1119 C12H15O+ 1 175.1117 1.08
  177.1281 C12H17O+ 1 177.1274 3.92
  183.1171 C14H15+ 1 183.1168 1.29
  185.1327 C14H17+ 1 185.1325 1.05
  187.1483 C14H19+ 1 187.1481 0.98
  191.1431 C13H19O+ 1 191.143 0.41
  195.1166 C15H15+ 1 195.1168 -1.01
  199.1484 C15H19+ 1 199.1481 1.12
  209.1325 C16H17+ 1 209.1325 0.09
  211.1483 C16H19+ 1 211.1481 0.98
  217.1583 C15H21O+ 1 217.1587 -1.76
  223.1485 C17H19+ 1 223.1481 1.51
  225.1637 C17H21+ 1 225.1638 -0.52
  227.1426 C16H19O+ 1 227.143 -1.74
  227.1791 C17H23+ 1 227.1794 -1.64
  229.1586 C16H21O+ 1 229.1587 -0.44
  251.1795 C19H23+ 1 251.1794 0.21
  269.1902 C19H25O+ 1 269.19 0.68
  287.2007 C19H27O2+ 1 287.2006 0.55
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  79.0542 2324.5 6
  81.07 4871.5 13
  83.0492 11704.8 32
  93.0699 2912.9 8
  95.0857 3650.1 10
  97.0649 359822.6 999
  105.07 3345.5 9
  107.0856 3504.4 9
  109.0649 246082.7 683
  119.0857 5476.4 15
  121.1013 3119.4 8
  123.0806 27206.4 75
  131.0859 3253.4 9
  133.1013 9613.8 26
  135.1168 1624.1 4
  137.0958 1815 5
  143.0857 3011.9 8
  145.1013 8952.1 24
  147.117 5562.8 15
  149.0963 1156.8 3
  157.101 2614.4 7
  159.1171 7891.6 21
  161.133 2737.1 7
  169.1013 2216.4 6
  171.1173 4034.4 11
  173.1326 12284.4 34
  175.1119 1322.7 3
  177.1281 1344.2 3
  183.1171 2341.2 6
  185.1327 7417 20
  187.1483 4078.9 11
  191.1431 1344.2 3
  195.1166 2117 5
  199.1484 2365.8 6
  209.1325 2176 6
  211.1483 11184.1 31
  217.1583 2370.5 6
  223.1485 1267 3
  225.1637 1466.8 4
  227.1426 1175.3 3
  227.1791 3530.9 9
  229.1586 5767 16
  251.1795 4763.1 13
  269.1902 11331.8 31
  287.2007 31252.4 86
//