ACCESSION: MSBNK-BAFG-CSL2311108266
RECORD_TITLE: Fexofenadine; LC-ESI-QTOF; MS2; 35 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Fexofenadine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₃₂H₃₉NO₄
CH$EXACT_MASS: 501.2879
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: INCHIKEY RWTNPBWLLIMQHL-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.7 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 502.2952
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0159-0000910000-523867aadaf710b40419
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  59.0487 0.18 0
  82.0652 0.19 0
  87.0448 0.48 0
  91.056 0.71 0
  96.0836 0.18 0
  98.0982 0.12 0
  105.0712 0.12 0
  111.1038 0.11 0
  117.0689 0.18 0
  128.0594 0.11 0
  129.0737 0.67 0
  131.0884 2.65 2
  132.0844 0.15 0
  141.0611 0.51 0
  142.0762 0.16 0
  143.0815 2.01 2
  144.0903 0.13 0
  145.0937 0.35 0
  147.0788 0.12 0
  152.066 0.39 0
  153.0641 0.41 0
  154.0701 0.17 0
  155.0842 0.71 0
  156.0921 0.99 0
  157.0939 0.36 0
  158.0942 0.17 0
  159.1119 0.32 0
  165.0691 0.57 0
  166.075 0.22 0
  167.084 1.33 1
  168.0912 0.11 0
  169.1014 1.3 1
  170.0901 0.53 0
  170.2813 0.88 0
  171.0375 0.14 0
  171.1161 128.45 128
  172.1206 4.43 4
  173.1279 1.54 1
  174.1284 0.16 0
  177.0918 1.52 1
  178.0735 0.39 0
  179.0881 0.12 0
  181.0955 0.67 0
  183.1141 0.82 0
  185.1235 0.14 0
  187.113 0.67 0
  188.1169 0.11 0
  189.0666 0.18 0
  189.1286 4.26 4
  190.1327 0.14 0
  191.0719 3.54 3
  192.0707 0.12 0
  193.0982 0.27 0
  200.1442 0.83 0
  202.079 0.44 0
  202.1592 0.49 0
  203.0847 0.52 0
  205.1036 1.04 1
  206.106 0.15 0
  215.0778 0.51 0
  216.0932 0.76 0
  217.1221 3.27 3
  218.1034 0.5 0
  219.1148 1.67 1
  220.1118 0.12 0
  229.1184 0.39 0
  230.155 0.65 0
  231.1139 1 1
  233.1181 17.16 17
  234.1177 0.9 0
  246.1496 4.52 4
  250.1579 11.79 11
  252.1772 1.86 1
  253.163 0.11 0
  258.1508 0.5 0
  260.1657 4.75 4
  261.1669 0.3 0
  262.1579 28.4 28
  264.1761 0.21 0
  272.1587 2.7 2
  276.1602 2.06 2
  278.175 0.24 0
  280.172 3.6 3
  281.1732 0.22 0
  288.174 1.64 1
  289.183 0.4 0
  294.1834 0.12 0
  298.1808 5.07 5
  299.1876 0.6 0
  300.1896 0.37 0
  301.1998 0.11 0
  374.209 0.28 0
  421.2689 0.1 0
  466.2577 999 999
  467.2727 96.57 96
  484.275 500.23 500
  485.2763 41.06 41
  502.2952 252.22 252
//