ACCESSION: MSBNK-BAFG-CSL23111017924
RECORD_TITLE: Terfenadine; LC-ESI-QTOF; MS2; 50 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$NAME: Terfenadine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₃₂H₄₁NO₂
CH$EXACT_MASS: 471.3137
CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O
CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
CH$LINK: CAS 50679-08-8
CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 10.223 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 472.321
MS$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$SPLASH: splash10-000i-3330900000-cfdc1dcbfb8c149acf98
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  41.0368 1.6 14
  57.0681 31.3 276
  82.0625 2.4 21
  91.0518 7 61
  96.0781 2.3 20
  105.0663 1.6 14
  111.1008 1.5 13
  117.0667 2.5 22
  122.094 1.4 12
  124.1094 3.4 30
  128.0591 1.3 11
  129.0671 9.4 83
  131.0825 9.2 81
  143.0814 2.6 22
  147.1144 6.5 57
  161.0922 2.5 22
  167.082 2.2 19
  191.0835 1.1 9
  203.1401 6.1 53
  205.0996 1.8 15
  216.0909 1.1 9
  219.1139 1.8 15
  230.1871 3.2 28
  231.1145 1.6 14
  262.1566 15.3 135
  268.2028 7.3 64
  270.2178 1.6 14
  288.1714 4.7 41
  420.2654 1.6 14
  436.2982 113 999
  454.3083 17 150
//