ACCESSION: MSBNK-UFZ-WANA281225AF82PH
RECORD_TITLE: 4-Androsten-11beta-ol-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$NAME: 4-Androsten-11beta-ol-3,17-dione
CH$NAME: 11beta-Hydroxyandrostenedione
CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₆O₃
CH$EXACT_MASS: 302.188194692
CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
CH$LINK: CAS 382-44-5
CH$LINK: CHEBI 27967
CH$LINK: KEGG C05284
CH$LINK: LIPIDMAPS LMST02020066
CH$LINK: PUBCHEM CID:94141
CH$LINK: INCHIKEY WSCUHXPGYUMQEX-KCZNZURUSA-N
CH$LINK: CHEMSPIDER 84958
CH$LINK: COMPTOX DTXSID8040931

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315
AC$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 10.156 min

MS$FOCUSED_ION: BASE_PEAK 303.1956
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7055896.5
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$SPLASH: splash10-0abd-5900000000-a898e4baef77a77f52f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.18
  55.0541 C4H7+ 1 55.0542 -2.02
  67.0543 C5H7+ 1 67.0542 0.83
  69.0334 C4H5O+ 1 69.0335 -1.51
  69.0699 C5H9+ 1 69.0699 0.25
  77.0388 C6H5+ 1 77.0386 2.36
  79.0544 C6H7+ 1 79.0542 1.96
  81.07 C6H9+ 1 81.0699 1.85
  83.0493 C5H7O+ 1 83.0491 1.84
  91.0544 C7H7+ 1 91.0542 2.11
  93.0701 C7H9+ 1 93.0699 2.71
  95.0495 C6H7O+ 1 95.0491 3.93
  95.0858 C7H11+ 1 95.0855 2.71
  97.065 C6H9O+ 1 97.0648 2.18
  103.0547 C8H7+ 1 103.0542 4.66
  105.0701 C8H9+ 1 105.0699 2.24
  107.0493 C7H7O+ 1 107.0491 1.92
  107.0858 C8H11+ 1 107.0855 2.27
  109.0651 C7H9O+ 1 109.0648 2.65
  109.1015 C8H13+ 1 109.1012 2.64
  115.0545 C9H7+ 1 115.0542 1.99
  117.0701 C9H9+ 1 117.0699 2.15
  119.0858 C9H11+ 1 119.0855 2.11
  121.0651 C8H9O+ 1 121.0648 2.27
  121.1015 C9H13+ 1 121.1012 2.38
  123.0807 C8H11O+ 1 123.0804 2.16
  128.0625 C10H8+ 1 128.0621 3.37
  129.0701 C10H9+ 1 129.0699 1.57
  130.0779 C10H10+ 1 130.0777 1.56
  131.0857 C10H11+ 1 131.0855 1.67
  133.0652 C9H9O+ 1 133.0648 2.86
  133.1014 C10H13+ 1 133.1012 1.65
  135.0809 C9H11O+ 1 135.0804 3.05
  141.0704 C11H9+ 1 141.0699 3.36
  142.0779 C11H10+ 1 142.0777 1.39
  143.0858 C11H11+ 1 143.0855 1.59
  145.1015 C11H13+ 1 145.1012 2.19
  147.0809 C10H11O+ 1 147.0804 3.26
  148.0887 C10H12O+ 1 148.0883 3.24
  149.0965 C10H13O+ 1 149.0961 2.91
  155.086 C12H11+ 1 155.0855 3.27
  156.0938 C12H12+ 1 156.0934 2.75
  157.1015 C12H13+ 1 157.1012 1.95
  159.0805 C11H11O+ 1 159.0804 0.44
  159.1174 C12H15+ 1 159.1168 3.64
  161.0959 C11H13O+ 1 161.0961 -1.27
  163.1121 C11H15O+ 1 163.1117 2.4
  167.0851 C13H11+ 1 167.0855 -2.63
  169.1018 C13H13+ 1 169.1012 3.64
  171.1171 C13H15+ 1 171.1168 1.37
  181.1015 C14H13+ 1 181.1012 1.64
  183.1171 C14H15+ 1 183.1168 1.63
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  55.0178 2384.5 71
  55.0541 3451.4 103
  67.0543 7516.4 225
  69.0334 1448.8 43
  69.0699 1847.7 55
  77.0388 2217.7 66
  79.0544 15709.9 470
  81.07 10210.5 305
  83.0493 5084.9 152
  91.0544 20011.9 599
  93.0701 21945.2 657
  95.0495 2854.3 85
  95.0858 8928.3 267
  97.065 28998 868
  103.0547 1772.1 53
  105.0701 33359.5 999
  107.0493 2483.9 74
  107.0858 12139.9 363
  109.0651 12055.7 361
  109.1015 2149.8 64
  115.0545 2865.3 85
  117.0701 9596.6 287
  119.0858 14935 447
  121.0651 22869.6 684
  121.1015 3772.4 112
  123.0807 16079.9 481
  128.0625 5986.8 179
  129.0701 7569.9 226
  130.0779 5013.9 150
  131.0857 9241.8 276
  133.0652 1708.9 51
  133.1014 5710.2 171
  135.0809 2120.6 63
  141.0704 3032 90
  142.0779 3796.1 113
  143.0858 7807.1 233
  145.1015 10057.3 301
  147.0809 2776.2 83
  148.0887 1868.9 55
  149.0965 1289.6 38
  155.086 4997 149
  156.0938 1209.7 36
  157.1015 4147.5 124
  159.0805 1361.9 40
  159.1174 2028 60
  161.0959 2549.1 76
  163.1121 3038.1 90
  167.0851 1468.5 43
  169.1018 4335.3 129
  171.1171 1993 59
  181.1015 1600.6 47
  183.1171 1748 52
//