ACCESSION: MSBNK-BAFG-CSL2311093379
RECORD_TITLE: Bexarotene; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fvl-1920000000-6f331a4a05b97693001f
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  77.0414 2.1 999
  91.0569 0.7 333
  102.0489 0.6 285
  103.0554 0.8 380
  115.0564 1.1 523
  127.0548 0.7 333
  128.0601 2 951
  141.0684 1.2 570
  142.0747 0.4 190
  152.0623 1.2 570
  153.0722 1.4 666
  154.0759 0.5 237
  155.0889 0.6 285
  165.0707 1.5 713
  167.086 0.6 285
  168.0932 0.4 190
  178.0789 1.1 523
  189.0691 1.5 713
  190.0768 0.6 285
  191.0869 1.6 761
  202.077 1.4 666
  203.0866 0.5 237
  215.0872 1.8 856
  228.0934 0.6 285
  229.1087 0.4 190
//