ACCESSION: MSBNK-BAFG-CSL23111011724
RECORD_TITLE: Fexofenadinone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-014l-6900000000-67e273e547b93fddb1bc
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  39.0227 0.7 16
  41.039 0.5 11
  43.0175 0.9 21
  51.0232 0.7 16
  63.0247 0.9 21
  65.0387 6.7 159
  77.0388 15.2 362
  78.0467 3.2 76
  79.0551 1.7 40
  89.0387 5.1 121
  90.0464 7.4 176
  91.0543 41.9 999
  92.0623 0.7 16
  93.0342 0.6 14
  96.081 0.5 11
  98.0973 0.5 11
  101.0382 0.7 16
  102.0468 2.8 66
  103.0544 18.1 431
  104.0614 0.8 19
  105.0333 0.8 19
  105.0705 0.6 14
  107.0485 0.9 21
  115.0547 39.5 941
  116.0618 2.4 57
  117.07 27.3 650
  118.0778 13 309
  119.0496 0.6 14
  120.0568 0.4 9
  121.0298 0.7 16
  127.0572 0.9 21
  128.0613 2.3 54
  131.0482 4.1 97
  146.0746 0.5 11
  147.044 0.9 21
  152.0635 0.7 16
//