ACCESSION: MSBNK-BAFG-CSL23111011729
RECORD_TITLE: Fexofenadinone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-014i-4900000000-d7c65f5b705996f69cf0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  39.0236 0.8 13
  43.018 1 16
  65.0384 5.5 92
  77.0388 14.2 239
  78.0445 2.2 37
  79.0542 3.8 64
  82.0648 0.7 11
  89.0388 4.3 72
  90.0464 10.6 178
  91.0543 55.7 939
  92.0619 0.7 11
  93.0338 1.6 27
  96.0832 0.9 15
  102.0463 3 50
  103.0544 22.6 381
  104.0617 1.3 21
  105.0334 1.6 27
  105.0708 1.1 18
  107.0499 3.1 52
  115.0545 59.2 999
  116.0623 4.8 80
  117.0701 48.3 815
  118.0779 43.3 730
  119.0494 0.6 10
  120.0593 0.9 15
  121.0289 3.1 52
  127.0535 1.9 32
  128.0611 2.3 38
  131.0493 11.8 199
  131.0858 1.2 20
  132.0923 1.3 21
  145.0642 1.7 28
  146.0717 4 67
  147.045 1.5 25
  148.0516 1.3 21
  152.0622 0.7 11
  165.0689 0.7 11
  173.0943 0.9 15
  191.0685 1.4 23
//