ACCESSION: MSBNK-BAFG-CSL2311107402
RECORD_TITLE: Dehydroepiandrosterone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0bta-1920000000-a003e9a2c7a0bd885d2c
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  67.0569 0.6 119
  77.0408 0.5 99
  79.0557 0.6 119
  81.0719 1.2 239
  91.0554 2.3 459
  93.0697 0.7 139
  97.0661 0.8 159
  105.0707 2.5 499
  107.0867 0.4 79
  117.0706 1.3 259
  119.0838 0.9 179
  121.1001 0.6 119
  128.0613 0.8 159
  129.0689 1.6 319
  131.0834 1.5 299
  133.0998 1.6 319
  135.1147 0.6 119
  141.0685 0.9 179
  142.0766 0.6 119
  143.0856 1.4 279
  145.0989 1.8 359
  147.1161 1.2 239
  153.0687 0.8 159
  155.0847 0.8 159
  156.0919 0.4 79
  157.1003 2.6 519
  159.1156 1.1 219
  167.0838 0.9 179
  168.0926 0.7 139
  169.0998 1.2 239
  171.1162 1.9 379
  173.132 0.7 139
  173.1474 0.5 99
  182.1063 0.5 99
  183.1147 1.4 279
  184.128 0.4 79
  185.1327 1 199
  197.1311 2.8 559
  198.1397 0.6 119
  211.1468 1.3 259
  213.1617 5 999
  225.1678 1 199
  231.172 0.8 159
  253.1925 2.2 439
  271.2048 0.5 99
//