ACCESSION: MSBNK-Eawag-EQ301955
RECORD_TITLE: Fexofenadine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0btj-0900000000-66a31911b29382b93745
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0505 C5H6N- 1 80.0506 -1.28
  81.0347 C5H5O- 1 81.0346 1.01
  82.0662 C5H8N- 1 82.0662 -0.52
  83.0502 C5H7O- 1 83.0502 -0.1
  84.0455 C4H6NO- 1 84.0455 0.51
  86.0612 C4H8NO- 1 86.0611 1.08
  92.0506 C6H6N- 1 92.0506 -0.25
  94.0665 C6H8N- 1 94.0662 3.37
  96.0454 C5H6NO- 1 96.0455 -1.33
  108.0455 C6H6NO- 1 108.0455 -0.35
  110.0612 C6H8NO- 1 110.0611 0.3
  112.0768 C6H10NO- 1 112.0768 0.38
  119.0502 C8H7O- 1 119.0502 -0.41
  120.0454 C7H6NO- 1 120.0455 -0.39
  121.0294 C7H5O2- 1 121.0295 -1.02
  124.0769 C7H10NO- 1 124.0768 0.83
  130.0424 C9H6O- 1 130.0424 -0.1
  131.0502 C9H7O- 1 131.0502 -0.14
  131.0865 C10H11- 1 131.0866 -0.56
  133.0659 C9H9O- 1 133.0659 -0.06
  134.061 C8H8NO- 1 134.0611 -1.1
  141.0712 C11H9- 1 141.071 1.89
  143.0502 C10H7O- 1 143.0502 -0.06
  144.058 C10H8O- 1 144.0581 -0.58
  145.0659 C10H9O- 1 145.0659 -0.2
  147.0816 C10H11O- 1 147.0815 0.15
  157.0658 C11H9O- 1 157.0659 -0.63
  159.0815 C11H11O- 1 159.0815 -0.24
  162.0924 C10H12NO- 1 162.0924 -0.29
  168.082 C12H10N- 1 168.0819 0.88
  169.0653 C12H9O- 1 169.0659 -3.24
  170.0973 C12H12N- 1 170.0975 -1.25
  171.0812 C12H11O- 1 171.0815 -2.04
  185.0846 C12H11NO- 1 185.0846 -0.18
  186.0927 C12H12NO- 1 186.0924 1.68
  187.113 C13H15O- 1 187.1128 0.86
  188.1081 C12H14NO- 1 188.1081 0.01
  190.0873 C11H12NO2- 1 190.0874 -0.43
  256.1348 C16H18NO2- 1 256.1343 1.83
  258.1503 C16H20NO2- 1 258.15 1.5
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  80.0505 8698.8 15
  81.0347 17992.3 31
  82.0662 39866.3 68
  83.0502 112924.6 195
  84.0455 57927.7 100
  86.0612 21924 37
  92.0506 52051.2 90
  94.0665 10808.6 18
  96.0454 22021.5 38
  108.0455 85467.2 147
  110.0612 397801.3 688
  112.0768 134621.9 232
  119.0502 123025.3 212
  120.0454 116557.2 201
  121.0294 32991.1 57
  124.0769 27132.7 46
  130.0424 139735.6 241
  131.0502 60277.5 104
  131.0865 12034.8 20
  133.0659 58818.6 101
  134.061 12939.9 22
  141.0712 27134.5 46
  143.0502 96541.6 167
  144.058 90097.7 155
  145.0659 410520.3 710
  147.0816 91370 158
  157.0658 577503.6 999
  159.0815 182473.8 315
  162.0924 18166.8 31
  168.082 43569.2 75
  169.0653 9371.6 16
  170.0973 71468 123
  171.0812 26394.3 45
  185.0846 14809.3 25
  186.0927 108736.6 188
  187.113 15534.5 26
  188.1081 393737.2 681
  190.0873 17420.6 30
  256.1348 10559.8 18
  258.1503 52875 91
//