ACCESSION: MSBNK-BAFG-CSL2311107409
RECORD_TITLE: Dehydroepiandrosterone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-055f-2900000000-17c400f32bbbd828967e
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  67.0571 0.6 139
  77.0435 0.8 185
  79.0573 1.2 278
  81.0715 2 464
  91.0546 4.3 999
  93.0697 1.4 325
  95.0848 0.8 185
  105.0695 3 696
  107.0865 0.8 185
  117.07 1.5 348
  119.085 1.8 418
  127.0534 0.4 92
  128.062 1.9 441
  129.0698 2.7 627
  130.0762 0.6 139
  131.085 2 464
  133.099 1 232
  135.1207 0.6 139
  141.0682 1.3 302
  142.0774 2.1 487
  143.0851 1.5 348
  145.1001 2.2 511
  147.1147 0.7 162
  153.0666 0.6 139
  154.076 0.5 116
  155.0849 1.4 325
  156.0926 0.8 185
  157.1014 2.5 580
  159.1159 1.2 278
  167.0815 0.8 185
  169.1007 1.7 394
  171.1166 1.4 325
  173.1322 0.5 116
  182.1089 0.7 162
  183.1174 0.7 162
  184.1204 0.5 116
  185.1291 0.5 116
  197.1292 0.7 162
//