ACCESSION: MSBNK-BAFG-CSL23111017923
RECORD_TITLE: Terfenadine; 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$NAME: Terfenadine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-016u-8910000000-123b47ea6ed9abd0d48b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  39.0215 2 219
  41.037 2.3 252
  57.0677 1.4 153
  65.0365 2.1 230
  68.0477 0.6 65
  77.0364 2.4 263
  78.0435 0.6 65
  79.0516 0.6 65
  80.0481 1 109
  82.0624 0.8 87
  84.0783 0.5 54
  89.0368 0.6 65
  91.052 9.1 999
  94.0628 0.5 54
  96.0792 0.7 76
  98.0948 0.4 43
  103.0512 0.8 87
  105.067 1.2 131
  115.0517 5.5 603
  116.0594 0.6 65
  117.0673 4.6 504
  118.0759 0.7 76
  127.0516 1.6 175
  128.059 5.7 625
  129.0672 0.7 76
  131.0812 0.5 54
  141.0669 0.7 76
  152.0589 1 109
  155.056 0.7 76
  165.0672 1.1 120
  178.074 0.7 76
  189.0664 0.5 54
  190.0745 0.5 54
  202.0739 2.5 274
  203.0842 0.6 65
  215.0826 1.1 120
//