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MassBank Record: MSBNK-UFZ-WANA0502155BE0PH

4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-UFZ-WANA0502155BE0PH
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-052b-8900000000-8a0dfcac9503ef79b694
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 1.52
  81.07 C6H9+ 1 81.0699 1.8
  83.0493 C5H7O+ 1 83.0491 1.89
  93.0701 C7H9+ 1 93.0699 2.31
  95.0857 C7H11+ 1 95.0855 2.23
  97.065 C6H9O+ 1 97.0648 2.64
  105.0702 C8H9+ 1 105.0699 2.62
  107.0859 C8H11+ 1 107.0855 3.42
  109.065 C7H9O+ 1 109.0648 2.31
  117.0702 C9H9+ 1 117.0699 2.72
  119.0859 C9H11+ 1 119.0855 2.81
  121.1015 C9H13+ 1 121.1012 2.82
  123.0807 C8H11O+ 1 123.0804 2.47
  131.0858 C10H11+ 1 131.0855 1.89
  133.1016 C10H13+ 1 133.1012 2.89
  135.0805 C9H11O+ 1 135.0804 0.09
  135.1172 C10H15+ 1 135.1168 2.73
  143.0858 C11H11+ 1 143.0855 2
  145.1014 C11H13+ 1 145.1012 1.55
  147.08 C10H11O+ 1 147.0804 -3.09
  147.1171 C11H15+ 1 147.1168 1.52
  149.1325 C11H17+ 1 149.1325 0.47
  157.1011 C12H13+ 1 157.1012 -0.2
  159.1173 C12H15+ 1 159.1168 3.24
  169.1017 C13H13+ 1 169.1012 3.11
  171.1175 C13H15+ 1 171.1168 4.06
  173.1328 C13H17+ 1 173.1325 1.82
  183.1173 C14H15+ 1 183.1168 2.54
  185.133 C14H17+ 1 185.1325 2.95
  187.1483 C14H19+ 1 187.1481 0.74
  195.1174 C15H15+ 1 195.1168 2.82
  211.1485 C16H19+ 1 211.1481 1.85
  229.1598 C16H21O+ 1 229.1587 4.82
  251.1792 C19H23+ 1 251.1794 -0.89
  269.1907 C19H25O+ 1 269.19 2.61
  287.2009 C19H27O2+ 1 287.2006 1.08
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  79.0543 5614.4 19
  81.07 6470.4 22
  83.0493 8074.8 28
  93.0701 5909.6 20
  95.0857 3224.1 11
  97.065 287578.3 999
  105.0702 5866.5 20
  107.0859 4155.6 14
  109.065 220854 767
  117.0702 1094.2 3
  119.0859 4725.1 16
  121.1015 3628.2 12
  123.0807 29454.3 102
  131.0858 4141.4 14
  133.1016 9679.8 33
  135.0805 1253.7 4
  135.1172 1777.8 6
  143.0858 3063 10
  145.1014 9720.1 33
  147.08 1330.8 4
  147.1171 4478.6 15
  149.1325 1759.3 6
  157.1011 2270 7
  159.1173 6534.3 22
  169.1017 2756.3 9
  171.1175 2867.3 9
  173.1328 7493.4 26
  183.1173 2081.4 7
  185.133 5445 18
  187.1483 2135.6 7
  195.1174 1463.1 5
  211.1485 4853.7 16
  229.1598 2536.9 8
  251.1792 1837.1 6
  269.1907 2305.2 8
  287.2009 2258.2 7
//

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