ACCESSION: MSBNK-Eawag-EQ301954
RECORD_TITLE: Fexofenadine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a4r-0920000000-9ad3dc88e743866c23ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0663 C5H8N- 1 82.0662 1.06
  83.0502 C5H7O- 1 83.0502 -0.1
  84.0454 C4H6NO- 1 84.0455 -0.8
  84.0818 C5H10N- 1 84.0819 -0.39
  86.0611 C4H8NO- 1 86.0611 -0.32
  92.0506 C6H6N- 1 92.0506 -0.03
  93.035 C6H5O- 1 93.0346 4.42
  94.0663 C6H8N- 1 94.0662 0.71
  96.0455 C5H6NO- 1 96.0455 -0.18
  98.0611 C5H8NO- 1 98.0611 -0.18
  108.0455 C6H6NO- 1 108.0455 0.21
  110.0612 C6H8NO- 1 110.0611 0.2
  112.0768 C6H10NO- 1 112.0768 0.38
  119.0503 C8H7O- 1 119.0502 0.6
  120.0456 C7H6NO- 1 120.0455 1.19
  121.0294 C7H5O2- 1 121.0295 -0.52
  124.0768 C7H10NO- 1 124.0768 -0.14
  130.0423 C9H6O- 1 130.0424 -0.49
  131.0503 C9H7O- 1 131.0502 0.32
  131.0866 C10H11- 1 131.0866 -0.49
  133.0659 C9H9O- 1 133.0659 0.09
  134.0614 C8H8NO- 1 134.0611 2.18
  141.0709 C11H9- 1 141.071 -0.24
  143.0501 C10H7O- 1 143.0502 -1.11
  144.058 C10H8O- 1 144.0581 -0.23
  145.0659 C10H9O- 1 145.0659 -0.27
  147.0815 C10H11O- 1 147.0815 0.01
  152.1078 C9H14NO- 1 152.1081 -1.63
  154.1239 C9H16NO- 1 154.1237 0.92
  157.0658 C11H9O- 1 157.0659 -0.56
  159.0815 C11H11O- 1 159.0815 0.01
  162.0928 C10H12NO- 1 162.0924 1.99
  168.0819 C12H10N- 1 168.0819 -0.08
  169.0655 C12H9O- 1 169.0659 -2.42
  170.0611 C11H8NO- 1 170.0611 0.07
  170.0975 C12H12N- 1 170.0975 -0.43
  171.0815 C12H11O- 1 171.0815 -0.28
  180.1032 C10H14NO2- 1 180.103 1.04
  181.0659 C13H9O- 1 181.0659 -0.16
  182.1179 C10H16NO2- 1 182.1187 -4.24
  183.0815 C13H11O- 1 183.0815 -0.43
  185.0846 C12H11NO- 1 185.0846 -0.18
  186.0925 C12H12NO- 1 186.0924 0.17
  187.1129 C13H15O- 1 187.1128 0.49
  188.1081 C12H14NO- 1 188.1081 0.12
  190.0876 C11H12NO2- 1 190.0874 1.41
  228.139 C15H18NO- 1 228.1394 -1.52
  230.1548 C15H20NO- 1 230.155 -0.99
  240.1397 C16H18NO- 1 240.1394 1.43
  256.1345 C16H18NO2- 1 256.1343 0.85
  258.1499 C16H20NO2- 1 258.15 -0.16
  360.2335 C25H30NO- 1 360.2333 0.59
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  82.0663 40605 27
  83.0502 215068.5 145
  84.0454 114415.4 77
  84.0818 58237.4 39
  86.0611 91869.8 62
  92.0506 58846.6 39
  93.035 9867.7 6
  94.0663 13342.1 9
  96.0455 37755.1 25
  98.0611 17947.2 12
  108.0455 83402.2 56
  110.0612 714969.8 484
  112.0768 463090.1 313
  119.0503 125182.5 84
  120.0456 139694.1 94
  121.0294 62749.5 42
  124.0768 53239.8 36
  130.0423 242408.8 164
  131.0503 19117.5 12
  131.0866 13386.1 9
  133.0659 61450.7 41
  134.0614 13192.4 8
  141.0709 21721.8 14
  143.0501 49851.6 33
  144.058 283940.4 192
  145.0659 875013.3 592
  147.0815 249244.3 168
  152.1078 55372.5 37
  154.1239 17870.1 12
  157.0658 494993.7 335
  159.0815 568762.7 385
  162.0928 71374.9 48
  168.0819 11502.3 7
  169.0655 15106 10
  170.0611 11762.1 7
  170.0975 168258.7 113
  171.0815 78114 52
  180.1032 125605.5 85
  181.0659 19247.7 13
  182.1179 17137 11
  183.0815 16458.2 11
  185.0846 187000.8 126
  186.0925 209956 142
  187.1129 76681.4 51
  188.1081 1475364.4 999
  190.0876 74158.8 50
  228.139 16960 11
  230.1548 57266.8 38
  240.1397 83075.5 56
  256.1345 28994.3 19
  258.1499 1419437.9 961
  360.2335 14604.3 9
//