ACCESSION: MSBNK-BAFG-CSL23111017933
RECORD_TITLE: Terfenadine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a4i-8930100000-8cbc68de5868c21dec2e
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  39.0218 0.7 29
  41.0368 2.4 101
  56.0479 0.5 21
  57.0684 23.7 999
  65.0365 0.5 21
  68.0474 1.2 50
  69.055 0.7 29
  70.063 0.7 29
  77.037 0.4 16
  79.0528 0.5 21
  80.0476 1.1 46
  81.0673 0.5 21
  82.0635 3.6 151
  83.0703 1.3 54
  84.0788 0.4 16
  91.052 9.1 383
  94.0627 0.9 37
  96.0789 2.4 101
  98.094 1.4 59
  105.0304 0.5 21
  105.067 2.5 105
  108.0786 0.4 16
  110.0944 0.6 25
  111.1015 0.7 29
  115.0518 1.9 80
  116.0597 0.4 16
  117.0669 3.1 130
  119.0829 1.3 54
  120.0775 0.7 29
  122.0937 0.9 37
  124.1091 2.7 113
  128.059 1.9 80
  129.0672 8.5 358
  130.0747 0.4 16
  131.0832 6.7 282
  132.0779 0.5 21
  132.0899 1.5 63
  141.0679 0.8 33
  143.0827 1.7 71
  145.0978 0.7 29
  146.1049 0.7 29
  147.1142 5.9 248
  153.0662 0.6 25
  155.0827 1.1 46
  161.0928 4.4 185
  165.0649 0.5 21
  167.0825 2 84
  170.094 1.4 59
  171.1012 0.5 21
  171.1124 0.7 29
  178.0752 0.8 33
  184.1091 0.5 21
  191.0826 0.8 33
  203.0821 1.1 46
  203.1409 2.4 101
  204.0897 1.8 75
  205.0986 1.6 67
  215.0819 0.9 37
  216.0909 0.9 37
  217.0962 0.8 33
  218.1048 1.5 63
  219.1132 1.1 46
  230.1862 0.9 37
  231.1152 0.5 21
  262.1569 4 168
  268.2032 3.9 164
  270.2189 1.2 50
  288.1732 2.6 109
  420.2691 1 42
  436.2966 5.9 248
  454.3271 0.6 25
//