ACCESSION: MSBNK-Eawag-EQ329553
RECORD_TITLE: Bexarotene; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3295

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$EXACT_MASS: 348.20893
CH$SMILES: CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(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$LINK: KEGG D03106
CH$LINK: PUBCHEM CID:82146
CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 74139
CH$LINK: COMPTOX DTXSID1040619

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 347.2017
MS$FOCUSED_ION: PRECURSOR_M/Z 347.2017
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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 1.9.6

PK$SPLASH: splash10-0udi-0009000000-3ce7b47cafecba720b63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  257.1538 C17H21O2- 1 257.1547 -3.4
  301.1961 C23H25- 1 301.1962 -0.35
  303.2116 C23H27- 1 303.2118 -0.61
  305.1902 C22H25O- 1 305.1911 -2.75
  317.1912 C23H25O- 1 317.1911 0.35
  319.2063 C23H27O- 1 319.2067 -1.38
  335.2014 C23H27O2- 1 335.2017 -0.79
  347.2014 C24H27O2- 1 347.2017 -0.62
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  257.1538 30605.3 1
  301.1961 174254.4 7
  303.2116 22956084 999
  305.1902 289521.2 12
  317.1912 36604.3 1
  319.2063 38591.1 1
  335.2014 29082.8 1
  347.2014 1825344.8 79
//