ACCESSION: MSBNK-BAFG-CSL23111011728
RECORD_TITLE: Fexofenadinone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00kf-0900000000-edf6a520dfdd347237ad
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  79.0545 2 11
  91.0546 18.3 101
  103.0539 2.7 15
  105.0702 2.2 12
  107.0487 3.8 21
  115.0545 20 111
  117.0702 48.7 271
  118.0774 38.3 213
  119.0851 7.9 43
  121.028 15.8 87
  131.0497 5.9 32
  132.0934 9.4 52
  135.0803 3.4 18
  145.065 3.3 18
  146.0732 59.8 332
  147.0804 6 33
  163.0761 5.6 31
  173.096 10.5 58
  176.046 3.1 17
  188.1191 8.2 45
  191.0711 179.5 999
  233.1169 10.4 57
//