ACCESSION: MSBNK-Univ_Connecticut-CO000324
RECORD_TITLE: Oxybutynine; 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$NAME: Oxybutynine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₁NO₃
CH$EXACT_MASS: 357.23039
CH$SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C#CC([H])([H])OC(=O)C(O[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1)C([H])([H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
CH$LINK: PUBCHEM CID:4634
CH$LINK: INCHIKEY XIQVNETUBQGFHX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0023406

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$FOCUSED_ION: PRECURSOR_M/Z 358.23833
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0abc-9600000000-2ba4db19cf29c878577a
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  54.0343 612.252 61
  55.0544 405.905 41
  56.0499 206.177 21
  58.065 2777.872 278
  67.052 511.794 51
  68.0496 1173.935 117
  69.0339 1513.66 151
  69.0696 275.072 27
  70.0649 108.213 11
  72.081 10000 999
  73.0886 830.816 83
  74.0976 264.721 26
  77.0391 1005.43 100
  79.0546 2706.601 270
  80.0504 524.86 52
  81.0621 875.445 87
  82.0663 428.814 43
  83.0861 543.696 54
  84.0811 120.21 12
  86.0971 412.184 41
  91.0545 2703.207 270
  93.0682 177.838 18
  94.0659 1597.489 160
  95.0502 294.756 29
  95.0743 271.169 27
  96.0817 479.382 48
  97.0289 1534.532 153
  103.0559 133.497 13
  105.034 5341.931 534
  105.0724 213.474 21
  107.0496 4303.411 430
  108.0814 769.048 77
  109.0887 201.425 20
  115.0536 285.763 29
  117.0703 450.874 45
  121.0661 158.629 16
  122.0976 123.604 12
  127.0547 110.572 11
  128.0625 447.48 45
  129.0699 2557.271 255
  141.0699 151.841 15
  142.1225 5335.143 533
  143.0855 493.467 49
  145.0659 170.541 17
  157.0646 287.629 29
  165.0694 110.063 11
  166.0765 130.714 13
  171.1169 583.743 58
  189.1272 386.9 39
  199.1114 110.046 11
//