ACCESSION: MSBNK-BAFG-CSL23111011731
RECORD_TITLE: Fexofenadinone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-014i-1900000000-78fc24101a7cb0f135e8
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  43.0186 1.1 10
  65.0384 2.8 27
  77.0387 5.7 55
  78.0465 1.7 16
  79.0545 4 38
  89.0386 1.2 11
  90.0457 5.8 56
  91.0543 51.6 502
  93.0334 1.8 17
  93.0706 1.6 15
  96.0816 1.6 15
  102.047 2 19
  103.0537 11.7 114
  104.0618 2.6 25
  105.0344 2.3 22
  105.0705 2.4 23
  107.0495 6.6 64
  107.0866 1.9 18
  115.0544 63.8 621
  116.0612 5 48
  117.0701 79.2 771
  118.0778 102.5 999
  119.0858 4.9 47
  121.0281 15.2 148
  127.0547 1.6 15
  128.062 2.9 28
  131.0489 18.1 176
  131.0862 1.3 12
  132.0931 7.4 72
  135.0802 3 29
  145.0651 4.7 45
  145.1026 1.1 10
  146.0731 50.2 489
  147.045 1.2 11
  147.0789 2.4 23
  148.0525 3.9 38
  163.0765 2.5 24
  173.0973 9.5 92
  176.0461 2.7 26
  187.1144 1.4 13
  188.12 1.9 18
  191.0709 57.3 558
//