ACCESSION: MSBNK-BAFG-CSL2311107403
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$SPLASH: splash10-0bu1-1910000000-f051eaf72efa6ef2b747
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  67.0568 0.4 90
  79.0567 1.1 249
  81.0709 1.5 340
  91.0554 1.7 385
  93.0681 1 227
  95.0861 0.5 113
  105.0706 2.1 476
  107.085 0.8 181
  117.069 0.7 158
  119.0858 0.8 181
  128.0605 0.6 136
  129.0705 1.5 340
  131.0836 2.4 544
  133.0997 2.6 590
  135.1147 0.9 204
  142.076 0.5 113
  143.085 1.7 385
  145.1003 2.1 476
  147.1155 1 227
  155.0833 1.3 295
  156.0924 0.4 90
  157.1 3.9 885
  159.1139 2.1 476
  167.084 0.4 90
  168.0947 0.9 204
  169.1002 1.4 317
  171.1167 3.5 794
  173.1333 1 227
  182.1117 0.9 204
  183.1169 1.6 363
  184.123 0.6 136
  185.1345 1.4 317
  197.1333 2 454
  198.1382 0.5 113
  211.1507 1.1 249
  213.1625 4.4 999
  253.1914 0.4 90
//