ACCESSION: MSBNK-Eawag-EQ301953
RECORD_TITLE: Fexofenadine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0a4i-1970000000-c78b1c745afc54f58e01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0346 C4H5O- 1 69.0346 -0.12
  82.0662 C5H8N- 1 82.0662 0.09
  83.0503 C5H7O- 1 83.0502 0.26
  84.0455 C4H6NO- 1 84.0455 -0.44
  84.0819 C5H10N- 1 84.0819 -0.03
  86.0611 C4H8NO- 1 86.0611 0.15
  92.0504 C6H6N- 1 92.0506 -1.44
  93.0344 C6H5O- 1 93.0346 -1.92
  94.0664 C6H8N- 1 94.0662 2.1
  96.0456 C5H6NO- 1 96.0455 1.28
  98.0611 C5H8NO- 1 98.0611 -0.48
  108.0455 C6H6NO- 1 108.0455 -0.07
  110.0612 C6H8NO- 1 110.0611 0.57
  112.0768 C6H10NO- 1 112.0768 0.47
  119.0502 C8H7O- 1 119.0502 -0.15
  120.0455 C7H6NO- 1 120.0455 0.44
  121.0296 C7H5O2- 1 121.0295 0.47
  124.0767 C7H10NO- 1 124.0768 -0.87
  130.0424 C9H6O- 1 130.0424 0.05
  133.0659 C9H9O- 1 133.0659 0.16
  134.0612 C8H8NO- 1 134.0611 0.24
  144.058 C10H8O- 1 144.0581 -0.16
  145.0659 C10H9O- 1 145.0659 0.15
  147.0816 C10H11O- 1 147.0815 0.55
  152.1082 C9H14NO- 1 152.1081 0.67
  154.1238 C9H16NO- 1 154.1237 0.47
  157.0658 C11H9O- 1 157.0659 -0.44
  159.0815 C11H11O- 1 159.0815 -0.12
  162.0925 C10H12NO- 1 162.0924 0.08
  168.0819 C12H10N- 1 168.0819 0.16
  170.0975 C12H12N- 1 170.0975 -0.43
  171.0816 C12H11O- 1 171.0815 0.3
  180.1031 C10H14NO2- 1 180.103 0.54
  181.066 C13H9O- 1 181.0659 0.89
  182.1184 C10H16NO2- 1 182.1187 -1.5
  183.0815 C13H11O- 1 183.0815 -0.21
  185.0845 C12H11NO- 1 185.0846 -0.39
  186.0924 C12H12NO- 1 186.0924 -0.09
  187.113 C13H15O- 1 187.1128 0.86
  188.1081 C12H14NO- 1 188.1081 0.12
  190.0872 C11H12NO2- 1 190.0874 -0.85
  228.1395 C15H18NO- 1 228.1394 0.49
  230.155 C15H20NO- 1 230.155 -0.03
  240.1395 C16H18NO- 1 240.1394 0.43
  256.1345 C16H18NO2- 1 256.1343 0.62
  258.15 C16H20NO2- 1 258.15 0.15
  300.1972 C19H26NO2- 1 300.1969 0.82
  348.2329 C24H30NO- 1 348.2333 -1
  360.2336 C25H30NO- 1 360.2333 0.81
  376.2281 C25H30NO2- 1 376.2282 -0.19
  378.2439 C25H32NO2- 1 378.2439 0.05
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  69.0346 692828.9 111
  82.0662 19724 3
  83.0503 203057.2 32
  84.0455 94283.7 15
  84.0819 80052.2 12
  86.0611 107196.8 17
  92.0504 19300.7 3
  93.0344 15867.7 2
  94.0664 12039.5 1
  96.0456 12570.9 2
  98.0611 23035.3 3
  108.0455 78689.9 12
  110.0612 808624.3 129
  112.0768 738948 118
  119.0502 97470.4 15
  120.0455 125560.2 20
  121.0296 58638.6 9
  124.0767 20423.8 3
  130.0424 158063.8 25
  133.0659 56111.9 9
  134.0612 10764.4 1
  144.058 230349.9 36
  145.0659 946408.4 151
  147.0816 444889.5 71
  152.1082 89693.6 14
  154.1238 54457.6 8
  157.0658 296520.5 47
  159.0815 551900.7 88
  162.0925 64842.9 10
  168.0819 12765.5 2
  170.0975 255897.2 41
  171.0816 44594.9 7
  180.1031 288908 46
  181.066 10073.8 1
  182.1184 82818.3 13
  183.0815 63427.8 10
  185.0845 376487 60
  186.0924 206462.1 33
  187.113 127281.5 20
  188.1081 1918339.1 307
  190.0872 79309.8 12
  228.1395 22402.5 3
  230.155 297522.4 47
  240.1395 128774.2 20
  256.1345 63310 10
  258.15 6227094.6 999
  300.1972 69432.9 11
  348.2329 28056.6 4
  360.2336 95164.5 15
  376.2281 67758.3 10
  378.2439 98403 15
//