ACCESSION: MSBNK-UFZ-WANA0502213166PH
RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-052b-8900000000-d9ad2dcbed78915e70f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0696 C5H9+ 1 69.0699 -4.39
  79.054 C6H7+ 1 79.0542 -3.44
  81.0696 C6H9+ 1 81.0699 -3.42
  83.0489 C5H7O+ 1 83.0491 -3.31
  91.054 C7H7+ 1 91.0542 -2.33
  93.0697 C7H9+ 1 93.0699 -2.38
  95.049 C6H7O+ 1 95.0491 -1.85
  95.0853 C7H11+ 1 95.0855 -2.34
  97.0645 C6H9O+ 1 97.0648 -2.93
  105.0695 C8H9+ 1 105.0699 -3.13
  107.0852 C8H11+ 1 107.0855 -2.86
  109.0644 C7H9O+ 1 109.0648 -3.23
  117.0694 C9H9+ 1 117.0699 -4.37
  119.0852 C9H11+ 1 119.0855 -2.64
  121.0644 C8H9O+ 1 121.0648 -2.9
  121.1009 C9H13+ 1 121.1012 -2.66
  123.0801 C8H11O+ 1 123.0804 -3.1
  131.0851 C10H11+ 1 131.0855 -3.22
  133.1008 C10H13+ 1 133.1012 -2.94
  135.0803 C9H11O+ 1 135.0804 -0.79
  135.1163 C10H15+ 1 135.1168 -3.67
  137.0958 C9H13O+ 1 137.0961 -2
  143.0851 C11H11+ 1 143.0855 -3.31
  145.1007 C11H13+ 1 145.1012 -2.96
  147.1163 C11H15+ 1 147.1168 -3.75
  157.1008 C12H13+ 1 157.1012 -2.42
  159.1164 C12H15+ 1 159.1168 -2.4
  161.0954 C11H13O+ 1 161.0961 -4.59
  161.1322 C12H17+ 1 161.1325 -1.52
  169.1007 C13H13+ 1 169.1012 -2.59
  171.1164 C13H15+ 1 171.1168 -2.73
  173.1321 C13H17+ 1 173.1325 -1.99
  181.1006 C14H13+ 1 181.1012 -3.33
  183.1165 C14H15+ 1 183.1168 -1.53
  185.1318 C14H17+ 1 185.1325 -3.4
  187.1476 C14H19+ 1 187.1481 -2.95
  195.1163 C15H15+ 1 195.1168 -2.64
  199.1472 C15H19+ 1 199.1481 -4.86
  209.1317 C16H17+ 1 209.1325 -3.61
  211.1477 C16H19+ 1 211.1481 -2.04
  229.1596 C16H21O+ 1 229.1587 4.07
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  69.0696 9533.4 13
  79.054 30800.4 42
  81.0696 35068.6 48
  83.0489 22670.2 31
  91.054 9906.7 13
  93.0697 18122 24
  95.049 2074.2 2
  95.0853 16588.3 22
  97.0645 727912.9 999
  105.0695 19824 27
  107.0852 15624.7 21
  109.0644 567074.8 778
  117.0694 5392.3 7
  119.0852 20942 28
  121.0644 3840.2 5
  121.1009 9423.1 12
  123.0801 84197.9 115
  131.0851 13712.3 18
  133.1008 21803.7 29
  135.0803 2418.1 3
  135.1163 4601.1 6
  137.0958 3008.5 4
  143.0851 8234.9 11
  145.1007 21906.6 30
  147.1163 7706.1 10
  157.1008 8713.2 11
  159.1164 12283.1 16
  161.0954 2051.4 2
  161.1322 2992.1 4
  169.1007 7155.8 9
  171.1164 8323.7 11
  173.1321 11196.3 15
  181.1006 1803.2 2
  183.1165 6180.4 8
  185.1318 9527.2 13
  187.1476 4043.3 5
  195.1163 2851.8 3
  199.1472 2513.4 3
  209.1317 3678 5
  211.1477 5873.6 8
  229.1596 2708.9 3
//