ACCESSION: MSBNK-Univ_Connecticut-CO000239
RECORD_TITLE: Isoxsuprine; 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$NAME: Isoxsuprine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-3900000000-c7c2326d44c34b92d455
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  55.0186 117.49 12
  56.0506 110.554 11
  57.0339 115.838 12
  58.065 390.782 39
  65.0381 147.08 15
  77.0392 3356.853 335
  79.0549 2984.537 298
  81.0709 115.959 12
  91.0552 690.137 69
  94.0419 105.66 11
  95.0496 2049.242 205
  103.0549 1015.613 101
  105.0705 6881.85 687
  107.0497 10000 999
  108.0576 643.297 64
  109.0655 461.042 46
  115.0551 712.806 71
  117.0672 150.428 15
  118.0617 116.769 12
  120.051 173.848 17
  121.0655 364.059 36
  131.0505 383.876 38
  132.0637 264.375 26
  133.0633 2535.655 253
  134.0638 252.214 25
  135.0735 1057.199 106
  145.0646 144.633 14
  146.0622 229.395 23
  147.0687 127.578 13
  148.0755 439.724 44
  149.0831 553.07 55
  150.0917 527.699 53
  158.075 123.6 12
  159.0796 147.11 15
  160.0763 227.143 23
  162.0918 109.263 11
//