ACCESSION: MSBNK-Eawag-EQ301956
RECORD_TITLE: Fexofenadine; LC-ESI-QFT; MS2; CE: 90; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 500.2812
MS$FOCUSED_ION: PRECURSOR_M/Z 500.2806
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$SPLASH: splash10-0a4i-1900000000-ce2d00bbddc284806cb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0505 C5H6N- 1 80.0506 -1.28
  81.0345 C5H5O- 1 81.0346 -0.84
  82.066 C5H8N- 1 82.0662 -2.35
  83.0503 C5H7O- 1 83.0502 0.86
  84.0455 C4H6NO- 1 84.0455 0.03
  86.0612 C4H8NO- 1 86.0611 0.84
  92.0506 C6H6N- 1 92.0506 -0.25
  96.0456 C5H6NO- 1 96.0455 0.86
  108.0454 C6H6NO- 1 108.0455 -0.53
  110.0611 C6H8NO- 1 110.0611 0.11
  112.0767 C6H10NO- 1 112.0768 -1.23
  119.0503 C8H7O- 1 119.0502 0.6
  120.0457 C7H6NO- 1 120.0455 1.69
  130.0424 C9H6O- 1 130.0424 -0.03
  131.0502 C9H7O- 1 131.0502 0.01
  133.0657 C9H9O- 1 133.0659 -1.34
  143.0502 C10H7O- 1 143.0502 -0.41
  145.0659 C10H9O- 1 145.0659 -0.06
  157.0659 C11H9O- 1 157.0659 0.01
  159.082 C11H11O- 1 159.0815 2.65
  168.0818 C12H10N- 1 168.0819 -0.55
  170.0611 C11H8NO- 1 170.0611 -0.34
  170.097 C12H12N- 1 170.0975 -3.25
  186.0925 C12H12NO- 1 186.0924 0.07
  188.1079 C12H14NO- 1 188.1081 -1.16
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  80.0505 10569.8 27
  81.0345 13632.3 35
  82.066 12033.8 31
  83.0503 56216.3 145
  84.0455 16259.2 42
  86.0612 13270 34
  92.0506 41509.6 107
  96.0456 12873.4 33
  108.0454 51963.3 134
  110.0611 101720 263
  112.0767 9639.8 24
  119.0503 58975.2 152
  120.0457 44426.4 115
  130.0424 16865.7 43
  131.0502 10625.6 27
  133.0657 14229.3 36
  143.0502 73532.9 190
  145.0659 76099.5 197
  157.0659 385756.4 999
  159.082 11461.6 29
  168.0818 12250.7 31
  170.0611 17165.1 44
  170.097 10160.9 26
  186.0925 22638 58
  188.1079 40210.7 104
//