ACCESSION: MSBNK-UFZ-WANA281203B085PH
RECORD_TITLE: 4-Androsten-11beta-ol-3,17-dione; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$SPLASH: splash10-0udi-0019000000-b3387f200a7efb0fbab3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0648 C6H9O+ 1 97.0648 -0.31
  121.0646 C8H9O+ 1 121.0648 -1.41
  123.0803 C8H11O+ 1 123.0804 -0.88
  145.101 C11H13+ 1 145.1012 -1.38
  151.1119 C10H15O+ 1 151.1117 0.88
  163.1116 C11H15O+ 1 163.1117 -0.72
  175.1115 C12H15O+ 1 175.1117 -1.44
  185.1324 C14H17+ 1 185.1325 -0.27
  189.1273 C13H17O+ 1 189.1274 -0.43
  195.1165 C15H15+ 1 195.1168 -1.68
  209.1325 C16H17+ 1 209.1325 0.33
  225.1268 C16H17O+ 1 225.1274 -2.69
  225.1637 C17H21+ 1 225.1638 -0.35
  227.1434 C16H19O+ 1 227.143 1.52
  239.1427 C17H19O+ 1 239.143 -1.58
  241.1581 C17H21O+ 1 241.1587 -2.57
  243.1742 C17H23O+ 1 243.1743 -0.72
  249.163 C19H21+ 1 249.1638 -3.1
  257.1534 C17H21O2+ 1 257.1536 -0.86
  257.1907 C18H25O+ 1 257.19 2.67
  267.1739 C19H23O+ 1 267.1743 -1.7
  285.1845 C19H25O2+ 1 285.1849 -1.51
  303.195 C19H27O3+ 1 303.1955 -1.54
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  97.0648 7568.4 2
  121.0646 27757.2 9
  123.0803 36038.4 12
  145.101 11921.3 4
  151.1119 11292.9 3
  163.1116 11331.6 3
  175.1115 8695.5 3
  185.1324 5759.8 1
  189.1273 10693.1 3
  195.1165 8497.5 2
  209.1325 7291.6 2
  225.1268 4342.3 1
  225.1637 5248.8 1
  227.1434 7280.6 2
  239.1427 31621.8 10
  241.1581 3770.4 1
  243.1742 12814.1 4
  249.163 14749.8 5
  257.1534 12315.7 4
  257.1907 7024.5 2
  267.1739 106108.6 36
  285.1845 324360 112
  303.195 2891367.2 999
//