ACCESSION: MSBNK-BAFG-CSL23111017936
RECORD_TITLE: Terfenadine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0a6u-8910000000-150fa8c3a88342a5915a
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  39.0218 1 65
  41.0371 3 195
  56.0474 0.5 32
  57.068 15.3 999
  65.0368 0.9 58
  68.0481 1.5 97
  69.0554 0.5 32
  70.0631 0.7 45
  77.0359 0.5 32
  79.0517 0.9 58
  80.0467 1.2 78
  81.0677 0.5 32
  82.0627 2.6 169
  83.0707 0.8 52
  84.0795 0.4 26
  91.052 13.5 881
  94.0632 0.7 45
  96.0784 2.2 143
  98.0943 2.3 150
  103.0512 1 65
  105.0677 2.8 182
  110.0937 0.5 32
  115.0518 2.6 169
  116.0592 0.7 45
  117.0673 4.4 287
  118.0765 0.5 32
  119.0828 1.9 124
  120.0773 0.9 58
  122.0944 0.6 39
  124.1088 1.1 71
  127.0513 0.8 52
  128.0593 4.5 293
  129.0669 5.8 378
  131.0824 4.3 280
  132.0898 2.7 176
  141.0668 0.8 52
  143.0822 0.8 52
  145.1001 0.5 32
  146.0697 1 65
  147.1141 2.5 163
  152.0585 0.9 58
  155.0588 0.5 32
  161.0932 4.9 319
  165.0666 1.3 84
  166.0743 0.6 39
  167.0825 0.6 39
  170.0931 0.6 39
  178.0756 0.7 45
  184.1095 0.6 39
  190.0745 0.5 32
  191.0832 1 65
  202.074 0.6 39
  203.0827 2.3 150
  204.0897 1.8 117
  205.101 0.6 39
  215.0827 1.2 78
  216.0907 0.7 45
  217.0988 1 65
  218.1065 0.7 45
  219.1051 0.6 39
//