ACCESSION: MSBNK-BAFG-CSL23111017925
RECORD_TITLE: Terfenadine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-016u-8910000000-a3dd20a91c35ca130309
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  37.0059 0.5 63
  39.0213 2.1 265
  41.0372 1.8 227
  51.0211 0.5 63
  57.0683 0.6 75
  65.0364 2.5 316
  68.047 0.4 50
  77.0366 2.8 354
  79.0518 0.8 101
  80.0469 0.6 75
  89.0361 0.7 88
  91.0516 7.9 999
  102.044 0.5 63
  103.0528 0.6 75
  105.0668 0.8 101
  115.0516 6.6 834
  116.0596 0.6 75
  117.0673 2.5 316
  126.043 0.4 50
  127.052 1.5 189
  128.0595 5.3 670
  129.0677 0.9 113
  141.0683 0.7 88
  152.0595 1.2 151
  165.0668 1.2 151
  189.0679 0.9 113
  201.0667 0.4 50
  202.0753 2.5 316
  203.0847 0.6 75
  215.0831 0.9 113
//