ACCESSION: MSBNK-Eawag-EQ329501
RECORD_TITLE: Bexarotene; LC-ESI-QFT; MS2; CE: 15; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 349.2162
MS$FOCUSED_ION: PRECURSOR_M/Z 349.2162
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$SPLASH: splash10-0002-0009000000-885779b7401a85dbf649
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.1167 C8H15+ 1 111.1168 -0.87
  265.1229 C18H17O2+ 1 265.1223 2.2
  279.1381 C19H19O2+ 1 279.138 0.44
  293.1534 C20H21O2+ 1 293.1536 -0.7
  304.2145 C18H28N2O2+ 1 304.2145 0
  349.216 C24H29O2+ 1 349.2162 -0.51
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  111.1167 177861.2 1
  265.1229 129919.7 1
  279.1381 418665.1 4
  293.1534 434276.4 4
  304.2145 119632.6 1
  349.216 96092248 999
//