ACCESSION: MSBNK-Eawag-EQ301901
RECORD_TITLE: Fexofenadine; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 3019

CH$NAME: Fexofenadine
CH$NAME: 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]-1-piperidinyl]butyl]phenyl]-2-methylpropanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₂H₃₉NO₄
CH$EXACT_MASS: 501.28791
CH$SMILES: CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O
CH$IUPAC: InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
CH$LINK: CAS 83799-24-0
CH$LINK: HMDB HMDB05030
CH$LINK: KEGG C06999
CH$LINK: PUBCHEM CID:3348
CH$LINK: INCHIKEY RWTNPBWLLIMQHL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3231
CH$LINK: COMPTOX DTXSID00861411

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 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 502.2954
MS$FOCUSED_ION: PRECURSOR_M/Z 502.2952
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-0udi-0000090000-2622c1f2ddb4bff3f93d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  171.1167 C13H15+ 1 171.1168 -0.74
  466.2733 C32H36NO2+ 1 466.2741 -1.64
  484.2849 C32H38NO3+ 1 484.2846 0.56
  502.2953 C32H40NO4+ 1 502.2952 0.21
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  171.1167 505679.1 1
  466.2733 3935033.9 12
  484.2849 11940605.6 39
  502.2953 302894390.1 999
//