ACCESSION: MSBNK-BAFG-CSL23111011736
RECORD_TITLE: Fexofenadinone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-014i-3900000000-313787de8ad6dc2732b1
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  39.0226 0.8 13
  43.0176 1.1 18
  65.0382 4.3 71
  77.0389 12.1 202
  78.0471 3.4 56
  79.0542 3.6 60
  82.0636 0.6 10
  89.0388 3.8 63
  90.0463 10.2 170
  91.0545 51.4 860
  93.0332 1.6 26
  96.0811 0.9 15
  98.0959 0.6 10
  102.0466 2.4 40
  103.0544 17.8 297
  104.0617 2.2 36
  105.0337 1.7 28
  105.0702 2.1 35
  107.0491 3.9 65
  107.089 0.6 10
  115.0545 59.7 999
  116.0626 6.4 107
  117.0703 54.1 905
  118.078 57.9 968
  119.05 1 16
  119.0862 1.3 21
  120.0557 0.6 10
  121.0284 5.4 90
  127.0564 1.6 26
  128.0623 3.1 51
  131.0497 13.9 232
  131.0838 1.4 23
  132.0933 2.2 36
  135.0812 1 16
  145.0667 2.5 41
  146.072 9.7 162
  147.0428 1.7 28
  148.0522 1.5 25
  152.0615 0.9 15
  163.0719 0.6 10
  165.0682 1 16
  173.0947 2.4 40
  176.0526 0.7 11
  191.0701 4.4 73
//