ACCESSION: MSBNK-Univ_Connecticut-CO000455
RECORD_TITLE: Terfenadine; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-5920000000-909f0029205fa0a7663f
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  56.0496 292.535 29
  57.0703 10000 999
  68.051 388.867 39
  69.057 371.622 37
  70.065 486.1 49
  79.0551 148.97 15
  80.0507 534.556 53
  81.0661 189.447 19
  82.0661 1393.179 139
  83.0739 611.776 61
  84.0818 185.006 18
  91.0552 4794.08 479
  94.0668 282.239 28
  95.0775 153.539 15
  96.0819 1382.239 138
  97.09 104.891 10
  98.0975 774.131 77
  103.0575 188.031 19
  105.0339 167.181 17
  105.0706 1436.293 143
  107.0898 131.145 13
  108.0816 158.816 16
  110.0957 268.147 27
  111.1063 362.162 36
  115.0547 646.075 65
  116.0628 191.184 19
  117.0708 1695.624 169
  119.0856 792.149 79
  120.0826 464.286 46
  121.0921 112.999 11
  122.0958 655.084 65
  124.1134 1629.987 163
  128.064 1005.792 100
  129.0712 4324.968 432
  130.0694 154.054 15
  131.0867 4065.637 406
  132.0928 843.629 84
  133.1017 103.604 10
  141.0708 503.411 50
  142.0773 127.349 13
  143.0864 798.584 80
  144.0859 124.003 12
  145.0654 283.912 28
  145.1017 406.242 41
  146.0746 176.834 18
  146.1117 279.794 28
  147.1177 3203.346 320
  152.0655 135.328 14
  153.0701 289.254 29
  155.0876 534.299 53
  156.081 207.272 21
  157.0988 260.296 26
  158.0964 143.629 14
  159.1201 190.412 19
  161.0979 2973.616 297
  165.0714 240.798 24
  166.0771 119.627 12
  167.0873 1184.685 118
  170.0976 582.883 58
  171.1115 487.13 49
  172.1146 230.309 23
  174.1261 139.833 14
  178.0784 397.169 40
  179.0869 120.206 12
  181.1008 134.813 13
  184.117 212.677 21
  187.1515 157.529 16
  188.1199 140.476 14
  190.0795 237.452 24
  191.0876 730.373 73
  192.0967 106.757 11
  193.1032 101.287 10
  202.0828 105.856 11
  203.0891 392.149 39
  203.1436 1125.483 112
  204.0956 956.242 96
  205.1028 794.08 79
  215.0871 481.725 48
  216.0947 517.375 52
  217.1012 253.024 25
  218.1124 732.947 73
  219.1161 366.409 37
  228.1766 192.149 19
  229.1018 141.377 14
  230.19 311.969 31
  231.1156 314.672 31
  233.1257 155.084 15
  234.1273 113.9 11
  247.1399 126.963 13
  254.1881 125.097 12
  256.2088 157.207 16
  260.1435 306.306 31
  262.158 1832.69 183
  268.2066 985.843 98
  270.2234 520.206 52
  288.1742 588.095 59
  420.2706 333.14 33
  436.3047 862.934 86
//