ACCESSION: MSBNK-BAFG-CSL2311107413
RECORD_TITLE: Dehydroepiandrosterone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-002f-2900000000-a4986c9604efa208318b
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  67.058 0.6 153
  77.0426 1.4 358
  79.0577 1.3 333
  81.0724 0.9 230
  91.055 3.9 999
  93.0712 0.7 179
  103.0568 0.5 128
  105.0689 2.4 614
  115.054 1.9 486
  116.0603 0.5 128
  117.0684 1.5 384
  119.0861 0.9 230
  127.0528 0.6 153
  128.0625 2.3 589
  129.0692 1.6 409
  130.0766 0.9 230
  131.0852 1.2 307
  133.1001 0.5 128
  141.0684 1.6 409
  142.076 2 512
  143.0836 1.3 333
  145.1042 0.6 153
  153.0687 1.1 281
  154.0792 0.5 128
  155.0839 1.2 307
  156.0932 0.8 204
  157.1014 1 256
  159.1157 0.6 153
  167.085 1.3 333
  169.1 0.7 179
  171.116 0.5 128
  181.1039 0.7 179
  182.1075 0.5 128
  183.1194 0.6 153
//