ACCESSION: MSBNK-UFZ-WANA281205070APH
RECORD_TITLE: 4-Androsten-11beta-ol-3,17-dione; LC-ESI-ITFT; MS2; CE: 30%; 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$NAME: 4-Androsten-11beta-ol-3,17-dione
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 10.068 min

MS$FOCUSED_ION: BASE_PEAK 303.1955
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29171348
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$SPLASH: splash10-0udi-0697000000-cba1bb65d86e6381c695
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.36
  93.0697 C7H9+ 1 93.0699 -1.95
  95.0852 C7H11+ 1 95.0855 -3.08
  97.0646 C6H9O+ 1 97.0648 -1.73
  105.0696 C8H9+ 1 105.0699 -2.48
  107.0852 C8H11+ 1 107.0855 -2.64
  109.0646 C7H9O+ 1 109.0648 -2.02
  119.0853 C9H11+ 1 119.0855 -1.78
  121.0646 C8H9O+ 1 121.0648 -1.92
  121.1011 C9H13+ 1 121.1012 -0.48
  123.0802 C8H11O+ 1 123.0804 -2
  131.0853 C10H11+ 1 131.0855 -2.07
  133.101 C10H13+ 1 133.1012 -1.35
  135.0802 C9H11O+ 1 135.0804 -1.95
  137.0956 C9H13O+ 1 137.0961 -3.39
  143.0851 C11H11+ 1 143.0855 -2.65
  145.1009 C11H13+ 1 145.1012 -2.12
  147.0801 C10H11O+ 1 147.0804 -2.47
  147.1165 C11H15+ 1 147.1168 -1.91
  149.0957 C10H13O+ 1 149.0961 -2.87
  151.1114 C10H15O+ 1 151.1117 -2.26
  155.0852 C12H11+ 1 155.0855 -2.09
  157.1009 C12H13+ 1 157.1012 -1.58
  159.0803 C11H11O+ 1 159.0804 -1.12
  159.1163 C12H15+ 1 159.1168 -3.38
  161.0959 C11H13O+ 1 161.0961 -1.2
  163.1114 C11H15O+ 1 163.1117 -2.22
  169.1011 C13H13+ 1 169.1012 -0.7
  171.08 C12H11O+ 1 171.0804 -2.85
  171.1166 C13H15+ 1 171.1168 -1.56
  173.0957 C12H13O+ 1 173.0961 -2.53
  175.1114 C12H15O+ 1 175.1117 -2.05
  177.1274 C12H17O+ 1 177.1274 0.05
  181.1015 C14H13+ 1 181.1012 1.62
  183.1171 C14H15+ 1 183.1168 1.53
  185.1324 C14H17+ 1 185.1325 -0.19
  187.1117 C13H15O+ 1 187.1117 0.04
  187.1478 C14H19+ 1 187.1481 -1.8
  189.1271 C13H17O+ 1 189.1274 -1.72
  195.1165 C15H15+ 1 195.1168 -1.6
  197.096 C14H13O+ 1 197.0961 -0.36
  197.1325 C15H17+ 1 197.1325 0.37
  199.1116 C14H15O+ 1 199.1117 -0.5
  201.1273 C14H17O+ 1 201.1274 -0.25
  203.1425 C14H19O+ 1 203.143 -2.7
  207.116 C16H15+ 1 207.1168 -4.11
  209.1321 C16H17+ 1 209.1325 -1.78
  211.111 C15H15O+ 1 211.1117 -3.36
  211.1472 C16H19+ 1 211.1481 -4.27
  215.1425 C15H19O+ 1 215.143 -2.7
  223.1478 C17H19+ 1 223.1481 -1.67
  225.127 C16H17O+ 1 225.1274 -1.53
  225.1635 C17H21+ 1 225.1638 -1.37
  227.1426 C16H19O+ 1 227.143 -1.91
  239.1425 C17H19O+ 1 239.143 -2.15
  239.1789 C18H23+ 1 239.1794 -2.06
  241.1582 C17H21O+ 1 241.1587 -2.19
  243.1739 C17H23O+ 1 243.1743 -1.85
  249.1634 C19H21+ 1 249.1638 -1.57
  257.1532 C17H21O2+ 1 257.1536 -1.69
  257.1896 C18H25O+ 1 257.19 -1.36
  259.17 C17H23O2+ 1 259.1693 3.05
  267.1739 C19H23O+ 1 267.1743 -1.7
  285.1844 C19H25O2+ 1 285.1849 -1.94
  303.1949 C19H27O3+ 1 303.1955 -2.04
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  91.0541 4050.6 3
  93.0697 9287.4 7
  95.0852 11320.4 8
  97.0646 73086.5 55
  105.0696 15844 12
  107.0852 15322.3 11
  109.0646 20345.7 15
  119.0853 18430.9 14
  121.0646 149397.3 113
  121.1011 8988.4 6
  123.0802 155982.5 118
  131.0853 19528.3 14
  133.101 26449.7 20
  135.0802 23281.2 17
  137.0956 6064.4 4
  143.0851 21765.7 16
  145.1009 99071.1 75
  147.0801 19021.8 14
  147.1165 15464.5 11
  149.0957 19079.8 14
  151.1114 50382.7 38
  155.0852 3737.9 2
  157.1009 14285.5 10
  159.0803 10164.8 7
  159.1163 20723.4 15
  161.0959 15575.9 11
  163.1114 76164.4 57
  169.1011 4135.9 3
  171.08 8855.5 6
  171.1166 25879.5 19
  173.0957 18742.7 14
  175.1114 47507.2 36
  177.1274 11575.4 8
  181.1015 4110.4 3
  183.1171 10451 7
  185.1324 27281.6 20
  187.1117 8027.7 6
  187.1478 4431.7 3
  189.1271 50274.1 38
  195.1165 29064 22
  197.096 15008.5 11
  197.1325 6918 5
  199.1116 7896.7 6
  201.1273 11739.3 8
  203.1425 17563 13
  207.116 5231.6 3
  209.1321 35515.4 26
  211.111 8616.5 6
  211.1472 4170.1 3
  215.1425 5200.3 3
  223.1478 11042.9 8
  225.127 22741.2 17
  225.1635 26066.2 19
  227.1426 51194.7 38
  239.1425 104369.6 79
  239.1789 28069.6 21
  241.1582 24335.7 18
  243.1739 62532.8 47
  249.1634 52895.6 40
  257.1532 38450.2 29
  257.1896 20181.6 15
  259.17 7565.3 5
  267.1739 380080.8 288
  285.1844 628522.6 477
  303.1949 1314635.5 999
//