ACCESSION: MSBNK-LCSB-LU050153
RECORD_TITLE: Bexarotene; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 501
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6096
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6094
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Bexarotene
CH$NAME: 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₈O₂
CH$EXACT_MASS: 348.2089
CH$SMILES: CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)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 166175-31-1
CH$LINK: CHEBI 50859
CH$LINK: KEGG D03106
CH$LINK: PUBCHEM CID:82146
CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 74139

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.400 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 347.2017
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3427342.158203
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0udi-0009000000-4d2ff669547943434b7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  257.1551 C17H21O2- 1 257.1547 1.47
  301.1966 C23H25- 1 301.1962 1.33
  303.2118 C23H27- 1 303.2118 -0.07
  305.1912 C22H25O- 1 305.1911 0.48
  307.2077 C22H27O- 1 307.2067 3.18
  317.1906 C23H25O- 1 317.1911 -1.56
  319.2071 C23H27O- 1 319.2067 1.15
  335.2018 C23H27O2- 1 335.2017 0.34
  347.2016 C24H27O2- 1 347.2017 -0.27
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  257.1551 15001.7 17
  301.1966 7399.2 8
  303.2118 839606.7 999
  305.1912 63853.9 75
  307.2077 1935.3 2
  317.1906 9793 11
  319.2071 10729.2 12
  335.2018 12094.4 14
  347.2016 92023.3 109
//