ACCESSION: MSBNK-UFZ-WANA0502237762PH
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 11.075 min

MS$FOCUSED_ION: BASE_PEAK 287.2005
MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11393723
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$SPLASH: splash10-052b-9800000000-58cb4a57c64168c1eaf0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0176 C3H3O+ 1 55.0178 -4.99
  67.0541 C5H7+ 1 67.0542 -2.36
  69.0697 C5H9+ 1 69.0699 -3.06
  77.0385 C6H5+ 1 77.0386 -0.91
  79.0542 C6H7+ 1 79.0542 -0.94
  81.0698 C6H9+ 1 81.0699 -0.88
  83.0491 C5H7O+ 1 83.0491 -0.82
  91.0541 C7H7+ 1 91.0542 -0.9
  93.0698 C7H9+ 1 93.0699 -0.66
  95.0493 C6H7O+ 1 95.0491 1.28
  95.0855 C7H11+ 1 95.0855 0.14
  97.0647 C6H9O+ 1 97.0648 -0.5
  105.0698 C8H9+ 1 105.0699 -0.37
  107.0854 C8H11+ 1 107.0855 -0.73
  109.0647 C7H9O+ 1 109.0648 -0.78
  117.07 C9H9+ 1 117.0699 0.65
  119.0854 C9H11+ 1 119.0855 -0.65
  121.0649 C8H9O+ 1 121.0648 0.57
  121.1012 C9H13+ 1 121.1012 -0.07
  123.0803 C8H11O+ 1 123.0804 -0.87
  129.0699 C10H9+ 1 129.0699 -0.08
  131.0855 C10H11+ 1 131.0855 -0.2
  133.1011 C10H13+ 1 133.1012 -0.41
  135.1168 C10H15+ 1 135.1168 -0.4
  143.0854 C11H11+ 1 143.0855 -1.07
  144.093 C11H12+ 1 144.0934 -2.45
  145.1011 C11H13+ 1 145.1012 -0.75
  147.1167 C11H15+ 1 147.1168 -1.05
  155.0859 C12H11+ 1 155.0855 2.09
  157.101 C12H13+ 1 157.1012 -1.16
  159.1168 C12H15+ 1 159.1168 0.09
  169.1013 C13H13+ 1 169.1012 0.48
  171.117 C13H15+ 1 171.1168 0.84
  173.1327 C13H17+ 1 173.1325 1.1
  181.1014 C14H13+ 1 181.1012 1.05
  183.1161 C14H15+ 1 183.1168 -3.78
  185.1326 C14H17+ 1 185.1325 0.47
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  55.0176 2000.4 5
  67.0541 6302 18
  69.0697 8262.4 24
  77.0385 1649.7 4
  79.0542 27441.5 82
  81.0698 31952.5 95
  83.0491 12321.1 36
  91.0541 9354.4 27
  93.0698 12699.6 37
  95.0493 1795.9 5
  95.0855 8637 25
  97.0647 334048.8 999
  105.0698 13583 40
  107.0854 8327.5 24
  109.0647 268394.8 802
  117.07 3876.4 11
  119.0854 10127.1 30
  121.0649 2160 6
  121.1012 4215 12
  123.0803 40324.4 120
  129.0699 2191.6 6
  131.0855 7503.5 22
  133.1011 8408 25
  135.1168 2047.1 6
  143.0854 5340.3 15
  144.093 1370.3 4
  145.1011 9545.3 28
  147.1167 2004 5
  155.0859 1646.5 4
  157.101 4402 13
  159.1168 4973.3 14
  169.1013 2644.3 7
  171.117 3035.8 9
  173.1327 2482.1 7
  181.1014 1291.5 3
  183.1161 1868.6 5
  185.1326 3065.6 9
//