ACCESSION: MSBNK-Eawag-EQ301952
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 500.2812
MS$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$SPLASH: splash10-0a6r-0396000000-be2d6fedab983b50c280
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0346 C4H5O- 1 69.0346 -0.27
  83.0502 C5H7O- 1 83.0502 -0.1
  84.0456 C4H6NO- 1 84.0455 1.93
  86.0612 C4H8NO- 1 86.0611 0.96
  110.0612 C6H8NO- 1 110.0611 0.66
  112.0768 C6H10NO- 1 112.0768 0.47
  119.0502 C8H7O- 1 119.0502 0.01
  120.0456 C7H6NO- 1 120.0455 0.94
  121.0295 C7H5O2- 1 121.0295 0.14
  133.0658 C9H9O- 1 133.0659 -0.51
  144.058 C10H8O- 1 144.0581 -0.65
  145.0659 C10H9O- 1 145.0659 -0.13
  147.0816 C10H11O- 1 147.0815 0.55
  152.1081 C9H14NO- 1 152.1081 0.02
  154.1239 C9H16NO- 1 154.1237 0.73
  157.0658 C11H9O- 1 157.0659 -0.63
  159.0815 C11H11O- 1 159.0815 0.01
  170.0975 C12H12N- 1 170.0975 -0.31
  180.103 C10H14NO2- 1 180.103 0.15
  181.0659 C13H9O- 1 181.0659 -0.16
  182.1186 C10H16NO2- 1 182.1187 -0.51
  183.0815 C13H11O- 1 183.0815 -0.21
  185.0845 C12H11NO- 1 185.0846 -0.55
  186.0925 C12H12NO- 1 186.0924 0.12
  187.1128 C13H15O- 1 187.1128 -0.15
  188.1081 C12H14NO- 1 188.1081 0.17
  190.0877 C11H12NO2- 1 190.0874 1.93
  230.1549 C15H20NO- 1 230.155 -0.56
  240.1395 C16H18NO- 1 240.1394 0.59
  258.15 C16H20NO2- 1 258.15 0.07
  266.155 C18H20NO- 1 266.155 -0.25
  300.197 C19H26NO2- 1 300.1969 0.42
  302.212 C19H28NO2- 1 302.2126 -1.73
  348.2322 C24H30NO- 2 348.2333 -3.07
  360.2332 C25H30NO- 1 360.2333 -0.13
  376.2284 C25H30NO2- 1 376.2282 0.6
  378.2438 C25H32NO2- 1 378.2439 -0.11
  456.2914 C31H38NO2- 1 456.2908 1.37
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  69.0346 127035.9 8
  83.0502 22708.7 1
  84.0456 21543.3 1
  86.0612 42004.3 2
  110.0612 304916.3 21
  112.0768 238725.7 16
  119.0502 23526.4 1
  120.0456 47192.4 3
  121.0295 69581.6 4
  133.0658 16758.2 1
  144.058 22651.7 1
  145.0659 544358.6 38
  147.0816 502164 35
  152.1081 48106.2 3
  154.1239 86459.2 6
  157.0658 53365.8 3
  159.0815 376829.2 26
  170.0975 327410.7 22
  180.103 125563.8 8
  181.0659 48239.2 3
  182.1186 235352.6 16
  183.0815 366839.7 25
  185.0845 90713.7 6
  186.0925 41290.3 2
  187.1128 41337.6 2
  188.1081 1546532.6 108
  190.0877 16596.6 1
  230.1549 800759.6 56
  240.1395 41490 2
  258.15 14257375.4 999
  266.155 47109.1 3
  300.197 297663.5 20
  302.212 24493 1
  348.2322 15706.8 1
  360.2332 306128.8 21
  376.2284 149635.9 10
  378.2438 10729439.3 751
  456.2914 248695.3 17
//