ACCESSION: MSBNK-Univ_Connecticut-CO000238
RECORD_TITLE: Isoxsuprine; LC-ESI-QTOF; MS2; CE:30 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$NAME: Isoxsuprine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₃NO₃
CH$EXACT_MASS: 301.16779
CH$SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])(O[H])C([H])(C([H])([H])[H])N([H])C([H])(C([H])([H])[H])C([H])([H])Oc(c([H])1)c([H])c([H])c([H])c([H])1
CH$IUPAC: InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
CH$LINK: PUBCHEM CID:3783
CH$LINK: INCHIKEY BMUKKTUHUDJSNZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9023178

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 302.17573
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-1900000000-860f3fc642e9bf250c53
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  57.0341 135.484 14
  58.0649 459.707 46
  77.0389 770.557 77
  79.0551 972.786 97
  84.0819 148.739 15
  91.0548 211.848 21
  95.0496 1151.437 115
  103.0544 152.023 15
  105.0704 3686.804 368
  107.0495 10000 999
  107.0888 121.525 12
  108.057 532.199 53
  109.0651 358.24 36
  115.0541 220.645 22
  117.0694 107.613 11
  121.0653 251.261 25
  131.0491 142.287 14
  132.0687 128.094 13
  133.0644 4392.962 439
  134.0665 236.833 24
  135.0795 2855.132 285
  145.0655 158.827 16
  147.0695 223.46 22
  148.0755 656.07 66
  149.0835 1441.642 144
  150.0916 3878.006 387
  151.0759 151.906 15
  158.0741 159.765 16
  159.0812 107.941 11
  160.0755 119.765 12
  162.0924 258.768 26
  176.1077 300.997 30
  190.1226 394.487 39
  284.1645 468.504 47
//