MassBank Record: MSBNK-BAFG-CSL2311093379
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
//
system version 2.2.8-SNAPSHOT