ACCESSION: MSBNK-BAFG-CSL2311093386
RECORD_TITLE: Bexarotene; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-002b-0179000000-d11bbedded4afc8681c7
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  69.0726 0.7 27
  111.1166 0.7 27
  147.0417 1.5 58
  157.1016 0.7 27
  171.1184 0.5 19
  212.1569 0.4 15
  227.1774 4 156
  251.1051 3.6 140
  265.1201 3.4 132
  279.1365 9.3 362
  293.1535 2.9 113
  319.1711 0.5 19
  331.2042 1.1 42
  334.1955 1.4 54
  349.2145 25.6 999
//