ACCESSION: MSBNK-BAFG-CSL2311093387
RECORD_TITLE: Bexarotene; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
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$NAME: Bexarotene
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₄H₂₈O₂
CH$EXACT_MASS: 348.2089
CH$SMILES: Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C
CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
CH$LINK: CAS 153559-49-0
CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-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 17.591 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 349.2162
MS$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$SPLASH: splash10-002g-0900000000-a511ed6dfbaa5944d774
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  77.042 0.8 499
  91.055 0.4 249
  102.0486 0.4 249
  103.0552 1.4 874
  128.0621 1.1 686
  129.0332 0.5 312
  129.0695 1.1 686
  141.0693 0.9 561
  142.0798 0.7 437
  147.0426 1.2 749
  153.0665 0.4 249
  155.0843 0.6 374
  157.1039 0.8 499
  167.0856 0.4 249
  178.0759 0.5 312
  183.1118 0.4 249
  190.0846 0.5 312
  191.0877 1.6 999
  192.0933 1 624
  197.1307 0.9 561
  203.0875 0.4 249
  205.1005 0.6 374
  251.1052 0.5 312
//