ACCESSION: MSBNK-BAFG-CSL23111017928
RECORD_TITLE: Terfenadine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0a6u-7920000000-06b5eadc5f7fe880c0ce
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  39.0212 0.9 41
  41.0371 3.3 150
  55.0526 0.5 22
  56.0475 0.6 27
  57.0682 21.9 999
  65.0365 0.8 36
  68.0468 1.3 59
  69.0551 0.8 36
  70.0635 1.3 59
  77.0363 0.4 18
  79.0514 0.8 36
  80.0481 0.9 41
  81.0678 0.6 27
  82.0629 3.5 159
  83.0704 0.8 36
  84.0787 0.4 18
  91.052 12 547
  94.0617 0.5 22
  96.0782 3.1 141
  98.0937 1.8 82
  103.0519 0.6 27
  105.0295 0.5 22
  105.0673 2.9 132
  108.0775 0.5 22
  110.0932 0.6 27
  111.1029 0.5 22
  115.0514 2.9 132
  116.0597 1.2 54
  117.0671 3.9 177
  118.0741 0.5 22
  119.0829 1.7 77
  120.0776 0.9 41
  122.0937 1.1 50
  124.1092 2.1 95
  127.0514 1.1 50
  128.0594 3.6 164
  129.0672 9.7 442
  131.0823 6.2 282
  132.0901 2 91
  141.0669 0.9 41
  143.0824 1.4 63
  145.0981 1.2 54
  146.0703 0.8 36
  146.106 0.5 22
  147.1139 3.5 159
  152.0582 0.6 27
  153.0676 0.6 27
  155.0825 1.4 63
  161.0935 5.4 246
  165.0672 0.9 41
  166.0748 0.6 27
  167.0835 2.1 95
  170.0938 1.2 54
  171.1143 0.7 31
  178.0754 0.9 41
  184.1088 0.7 31
  191.0822 1.7 77
  203.0832 1.2 54
  203.1397 1.3 59
  204.0908 1.3 59
  205.0992 1.1 50
  215.0825 0.7 31
  216.0896 0.8 36
  217.0986 0.6 27
  218.1067 1.5 68
  219.1105 0.8 36
  230.1871 0.9 41
  231.115 0.5 22
  262.1555 2 91
  268.2058 1.2 54
  270.2205 0.8 36
  288.1712 0.9 41
  420.2653 0.7 31
  436.2987 0.9 41
//