ACCESSION: MSBNK-Athens_Univ-AU282901
RECORD_TITLE: 4-Androsten-11beta-ol-3,17-dione; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2829

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: 302.1881947
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.233 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 303.1949
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-0009000000-5542fe740097968c91c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  267.1733 C19H23O+ 1 267.1743 -4.02
  285.1843 C19H25O2+ 1 285.1849 -2.25
  286.1875 C18[13]CH25O2+ 1 286.1888 -4.74
  303.1951 C19H27O3+ 1 303.1955 -1.29
  304.1985 C18[13]CH27O3+ 1 304.1994 -3.02
  305.201 C17[13]C2H27O3+ 1 305.2027 -5.82
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  267.1733 8676 18
  285.1843 22520 49
  286.1875 5544 12
  303.1951 458268 999
  304.1985 87604 190
  305.201 9924 21
//