ACCESSION: MSBNK-BAFG-CSL2311107405
RECORD_TITLE: Dehydroepiandrosterone; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Dehydroepiandrosterone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₉H₂₈O₂
CH$EXACT_MASS: 288.2089
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O
CH$IUPAC: InChI=1S/C19H28O2/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/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
CH$LINK: CAS 53-43-0
CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.589 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03dj-0960000000-11105f36f6f26782f71f
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  79.0541 0.5 33
  81.0713 1.6 105
  91.0553 0.7 46
  93.0713 0.7 46
  95.0878 0.7 46
  97.0646 0.5 33
  105.0682 1.3 86
  107.0851 0.7 46
  117.0684 1.1 72
  119.0854 0.7 46
  121.0994 0.9 59
  131.085 1.7 112
  133.1008 3.3 218
  135.1169 1.6 105
  141.071 0.7 46
  143.0827 1.1 72
  145.0993 2.6 172
  147.1168 2 132
  155.0844 1.1 72
  157.1001 3.7 244
  159.1153 3.6 238
  169.1001 0.7 46
  171.1159 4 264
  173.1317 1.5 99
  182.1057 0.8 52
  183.1165 1.3 86
  185.133 1.5 99
  197.1313 6.7 443
  211.1454 3 198
  213.1624 15.1 999
  225.1622 1.3 86
  231.1716 1.8 119
  253.1922 7.2 476
  271.2037 1.5 99
//