ACCESSION: MSBNK-Eawag-EQ301902
RECORD_TITLE: Fexofenadine; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0159-0000910000-0afa1079fbe9a822e35c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  87.0441 C4H7O2+ 1 87.0441 0.16
  91.0542 C7H7+ 1 91.0542 -0.18
  129.0696 C10H9+ 1 129.0699 -2.14
  131.0856 C10H11+ 1 131.0855 0.79
  143.0859 C11H11+ 1 143.0855 2.61
  171.1168 C13H15+ 1 171.1168 0.13
  189.1271 C13H17O+ 1 189.1274 -1.33
  199.1117 C14H15O+ 1 199.1117 -0.11
  217.1224 C14H17O2+ 1 217.1223 0.66
  233.1174 C14H17O3+ 1 233.1172 0.94
  246.1484 C15H20NO2+ 1 246.1489 -1.89
  250.1593 C18H20N+ 1 250.159 1.06
  252.1749 C18H22N+ 1 252.1747 0.73
  260.1646 C16H22NO2+ 1 260.1645 0.25
  262.1591 C19H20N+ 1 262.159 0.36
  272.1645 C17H22NO2+ 1 272.1645 0.02
  276.1595 C16H22NO3+ 1 276.1594 0.14
  280.1699 C19H22NO+ 1 280.1696 1.03
  298.1802 C19H24NO2+ 1 298.1802 0.05
  466.2742 C32H36NO2+ 1 466.2741 0.27
  484.2847 C32H38NO3+ 1 484.2846 0.25
  502.2954 C32H40NO4+ 1 502.2952 0.39
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  87.0441 583476.3 3
  91.0542 673668.5 3
  129.0696 807560.5 4
  131.0856 4468437.5 25
  143.0859 207527.8 1
  171.1168 20153384.3 117
  189.1271 1097768.2 6
  199.1117 217608 1
  217.1224 772403.7 4
  233.1174 3540205.4 20
  246.1484 920591.6 5
  250.1593 2403819.2 13
  252.1749 207885.2 1
  260.1646 815658.4 4
  262.1591 4621694 26
  272.1645 485636.6 2
  276.1595 312236.8 1
  280.1699 701025.8 4
  298.1802 294769.7 1
  466.2742 171785027.7 999
  484.2847 89053951.1 517
  502.2954 51484172.7 299
//