ACCESSION: MSBNK-BAFG-CSL23111011725
RECORD_TITLE: Fexofenadinone; LC-ESI-QTOF; MS2; 110 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$NAME: Fexofenadinone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₃₂H₃₇NO₄
CH$EXACT_MASS: 499.2723
CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36)
CH$LINK: CAS 76811-98-8
CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 8.706 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 500.2795
MS$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$SPLASH: splash10-014i-2900000000-26386a43a6600e1ebce8
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  43.0176 1.3 18
  65.0386 3.6 50
  77.0386 8.3 115
  78.0468 2.1 29
  79.0538 3.5 48
  89.0385 1.9 26
  90.0461 8.2 114
  91.0544 49 683
  93.0333 1.9 26
  93.0701 0.8 11
  96.0804 1.2 16
  98.0959 0.8 11
  102.0471 2.7 37
  103.0542 15.8 220
  104.0623 2.4 33
  105.0321 2.6 36
  105.0701 2.8 39
  107.0503 5.8 80
  107.0855 0.9 12
  115.0546 55.1 768
  116.0633 5.5 76
  117.0705 56.1 782
  118.0781 71.6 999
  119.0478 0.9 12
  119.0845 2.2 30
  120.0601 1 13
  121.0284 8.5 118
  127.0532 1.6 22
  128.0626 2.2 30
  131.0494 16.3 227
  131.0851 0.9 12
  132.0594 0.9 12
  132.0931 4.4 61
  135.0798 2.3 32
  145.0659 3.5 48
  145.1009 0.8 11
  146.0736 21.2 295
  147.0439 2 27
  147.0819 0.9 12
  148.0525 3 41
  152.0627 0.8 11
  163.0772 1.1 15
  173.0957 4.2 58
  176.048 1.3 18
  187.1122 1.3 18
  191.0711 16.7 233
//