ACCESSION: MSBNK-BAFG-CSL23111017935
RECORD_TITLE: Terfenadine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-05ox-7910000000-98f3730794b7ad91618a
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  39.0215 1.1 95
  41.0371 2.8 243
  57.0682 6.2 538
  65.0367 1.2 104
  68.0472 0.8 69
  70.0625 0.7 60
  77.0365 0.9 78
  79.0519 0.7 60
  80.0472 1.1 95
  81.0684 0.6 52
  82.0623 1.9 165
  83.0711 0.4 34
  91.0517 11.5 999
  94.0623 0.7 60
  96.0784 1.2 104
  98.094 1.5 130
  103.0524 0.7 60
  105.0672 2.2 191
  115.0511 3.8 330
  116.0603 1 86
  117.0673 3.8 330
  118.0746 1.1 95
  119.0829 1.1 95
  124.1106 0.6 52
  127.0517 1.3 112
  128.0592 5.3 460
  129.0675 2.7 234
  131.083 2.6 225
  132.0903 2 173
  141.0684 0.8 69
  145.0976 0.9 78
  146.0702 0.5 43
  147.114 0.6 52
  152.0587 0.9 78
  155.0823 0.8 69
  161.0925 1.8 156
  165.0665 1.2 104
  166.0739 0.6 52
  178.0736 1.1 95
  189.066 0.7 60
  190.0748 0.7 60
  191.0835 0.6 52
  202.0748 1.6 138
  203.083 1.2 104
  204.0902 1.1 95
  215.0816 1.8 156
  216.0899 0.4 34
  217.0992 0.7 60
  218.1044 0.6 52
//