ACCESSION: MSBNK-BAFG-CSL23111017929
RECORD_TITLE: Terfenadine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00mo-7910000000-5002316f7384a39a0b42
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  39.0215 1.3 129
  41.0371 2.5 249
  42.0319 0.6 59
  55.0521 0.5 49
  57.0683 3.8 379
  65.0361 1.4 139
  68.0467 1 99
  70.0629 0.7 69
  77.036 1.5 149
  79.0515 0.9 89
  80.0463 0.8 79
  82.0624 1.2 119
  83.0713 0.4 39
  91.052 10 999
  94.0638 0.6 59
  96.0783 0.8 79
  98.094 0.7 69
  103.0505 0.7 69
  105.0672 1.4 139
  115.0515 4 399
  116.0591 1 99
  117.0672 4.1 409
  118.0755 1 99
  119.0819 0.5 49
  127.0516 1.4 139
  128.0588 6 599
  129.0666 2.9 289
  131.0826 1.6 159
  132.0895 1.3 129
  141.0665 0.6 59
  142.073 0.6 59
  145.0986 0.4 39
  146.0723 0.5 49
  152.0579 1 99
  161.0938 0.8 79
  165.0673 1 99
  167.0841 0.6 59
  178.0742 0.8 79
  190.0746 0.6 59
  191.0809 0.5 49
  202.0749 1.4 139
  203.0818 1.5 149
  204.0906 0.4 39
  215.0827 1.1 109
  217.0984 0.8 79
//