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MassBank Record: CO000454

Terfenadine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000454
RECORD_TITLE: Terfenadine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Terfenadine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C32H41NO2
CH$EXACT_MASS: 471.31373
CH$SMILES: [H]C([H])(N(C(C([H])([H])C([H])([H])C([H])(O[H])c(c([H])4)c([H])c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c4[H])([H])[H])1)C([H])([H])C(C(O[H])(c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])2)c([H])c([H])c([H])c([H])2)(C([H])([H])C([H])([H])1)[H]
CH$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$LINK: PUBCHEM CID:5405
CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2023642

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 472.32167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-6770900000-9830d37d285444cff791
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  57.0699 4781.057 478
  68.0491 105.474 11
  69.0574 221.728 22
  80.0495 133.984 13
  82.0661 460.019 46
  83.0743 201.071 20
  91.055 1282.723 128
  96.0801 425.274 42
  98.0961 236.816 24
  105.0713 301.761 30
  111.1051 354.355 35
  117.0705 391.718 39
  120.0806 119.205 12
  122.0974 285.816 29
  124.1118 674.441 67
  128.062 162.446 16
  129.07 1874.108 187
  131.0858 1679.676 168
  132.0845 179.081 18
  141.0697 151.38 15
  143.0856 453.356 45
  147.1173 1313.184 131
  155.0871 179.7 18
  161.0965 652.546 65
  167.0859 372.442 37
  170.0954 158.972 16
  171.1044 126.678 13
  172.1151 139.791 14
  178.0785 112.208 11
  181.0996 116.468 12
  187.1484 287.244 29
  191.0857 176.107 18
  203.1439 1103.522 110
  204.0928 162.232 16
  205.102 346.264 35
  216.0927 246.549 25
  216.1725 144.741 14
  218.1086 141.433 14
  219.1142 341.266 34
  228.1745 159.995 16
  230.1898 591.623 59
  231.1178 235.126 23
  242.1867 182.366 18
  248.1425 143.075 14
  250.1587 295.574 30
  260.1417 137.72 14
  262.1584 2798.667 280
  268.2056 1313.66 131
  270.2177 146.525 15
  280.1656 181.604 18
  288.1733 797.239 80
  420.2713 111.185 11
  436.3007 10000 999
  454.3104 1462.161 146
//

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