ACCESSION: MSBNK-UFZ-WANA050225AF82PH
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-052b-9600000000-1d30c31105f6b26b96b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -1.73
  67.0542 C5H7+ 1 67.0542 -0.65
  69.0699 C5H9+ 1 69.0699 -0.19
  77.0389 C6H5+ 1 77.0386 3.65
  79.0543 C6H7+ 1 79.0542 0.71
  81.07 C6H9+ 1 81.0699 1
  83.0492 C5H7O+ 1 83.0491 0.19
  91.0544 C7H7+ 1 91.0542 1.36
  93.07 C7H9+ 1 93.0699 1.48
  95.0492 C6H7O+ 1 95.0491 0.48
  95.0857 C7H11+ 1 95.0855 1.75
  97.0649 C6H9O+ 1 97.0648 1.23
  105.07 C8H9+ 1 105.0699 1.15
  107.0858 C8H11+ 1 107.0855 2.12
  109.0649 C7H9O+ 1 109.0648 1.04
  117.07 C9H9+ 1 117.0699 1.11
  119.0857 C9H11+ 1 119.0855 1.46
  121.0651 C8H9O+ 1 121.0648 2.52
  121.1013 C9H13+ 1 121.1012 0.81
  123.0805 C8H11O+ 1 123.0804 0.74
  129.0701 C10H9+ 1 129.0699 2.04
  131.0855 C10H11+ 1 131.0855 0.04
  133.1015 C10H13+ 1 133.1012 2.57
  143.0856 C11H11+ 1 143.0855 0.42
  144.0936 C11H12+ 1 144.0934 2
  145.1014 C11H13+ 1 145.1012 1.46
  155.0862 C12H11+ 1 155.0855 4.25
  157.1015 C12H13+ 1 157.1012 1.75
  159.117 C12H15+ 1 159.1168 1.05
  169.101 C13H13+ 1 169.1012 -1.06
  183.1167 C14H15+ 1 183.1168 -0.87
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0177 3131.8 14
  67.0542 8773.1 41
  69.0699 9849.4 46
  77.0389 1345.6 6
  79.0543 35371.3 166
  81.07 35627 167
  83.0492 7848.8 36
  91.0544 13142.6 61
  93.07 11611.3 54
  95.0492 2074.6 9
  95.0857 9052 42
  97.0649 212518.4 999
  105.07 14031.7 65
  107.0858 4357.7 20
  109.0649 160709.4 755
  117.07 4721 22
  119.0857 7321.4 34
  121.0651 1296.2 6
  121.1013 2368.1 11
  123.0805 23583.7 110
  129.0701 2014.4 9
  131.0855 5433.1 25
  133.1015 4372.8 20
  143.0856 3100.8 14
  144.0936 1260.1 5
  145.1014 5312.1 24
  155.0862 2426.6 11
  157.1015 1831.8 8
  159.117 1062.5 4
  169.101 1537 7
  183.1167 1242.2 5
//