ACCESSION: MSBNK-BAFG-CSL23111017930
RECORD_TITLE: Terfenadine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-016u-9810000000-6dc04d33959f3b524af7
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.0213 2.4 242
  41.0373 2.1 211
  51.0213 0.6 60
  57.0682 0.8 80
  65.0367 2.1 211
  68.0474 0.7 70
  70.0629 0.6 60
  77.0367 3.2 322
  78.0444 0.5 50
  79.0525 0.7 70
  80.0476 0.7 70
  82.0637 0.4 40
  84.0788 0.5 50
  89.036 0.7 70
  91.0519 9.9 999
  94.0626 0.5 50
  96.0777 0.6 60
  102.0436 0.7 70
  103.0512 0.9 90
  105.067 0.8 80
  115.0518 5.4 544
  116.0599 0.8 80
  117.068 3.6 363
  118.0742 0.5 50
  126.0425 0.6 60
  127.0515 1.6 161
  128.0597 4.9 494
  129.0676 1 100
  130.067 0.5 50
  131.0817 0.6 60
  141.066 0.5 50
  152.0601 1.2 121
  155.0587 0.5 50
  165.067 1.8 181
  189.0675 0.6 60
  202.0762 2.3 232
  215.0819 1.1 111
//