ACCESSION: MSBNK-Univ_Connecticut-CO000240
RECORD_TITLE: Isoxsuprine; 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$NAME: Isoxsuprine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-056r-7900000000-c4de5913bea355139432
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  51.0232 101.558 10
  55.0176 226.855 23
  56.0488 117.161 12
  57.0352 113.131 11
  58.0651 370.425 37
  65.0382 592.73 59
  77.039 10000 999
  79.0548 6382.295 638
  80.059 117.161 12
  81.0696 210.658 21
  90.0479 125.692 13
  91.0549 1668.15 167
  93.0712 187.685 19
  94.0421 490.603 49
  95.0495 3855.094 385
  103.0547 2875.865 287
  104.0604 112.982 11
  105.0704 6266.073 626
  107.0497 9700.791 969
  108.0578 548.714 55
  109.0648 495.549 50
  115.0551 1553.165 155
  117.0628 235.757 24
  118.0623 432.493 43
  119.0511 136.845 14
  120.0479 378.833 38
  121.0656 461.672 46
  131.0504 580.119 58
  132.0612 339.515 34
  133.0604 1305.885 130
  134.0618 437.933 44
  135.0701 690.653 69
  144.0615 135.757 14
  145.0667 160.806 16
  146.0594 456.231 46
  148.0762 418.15 42
  160.0766 267.31 27
//