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MassBank Record: CO000314

Ormetoprim; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000314
RECORD_TITLE: Ormetoprim; 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$NAME: Ormetoprim
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H18N4O2
CH$EXACT_MASS: 274.14298
CH$SMILES: [H]N([H])c(n2)nc(N([H])[H])c(c([H])2)C([H])([H])c(c([H])1)c(C([H])([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])1
CH$IUPAC: InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)
CH$LINK: PUBCHEM CID:23418
CH$LINK: INCHIKEY KEEYRKYKLYARHO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1046689

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$FOCUSED_ION: PRECURSOR_M/Z 275.15092
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05fr-2950000000-dd59865904f99d126208
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  54.0324 132.512 13
  81.0445 4641.426 464
  83.0482 107.772 11
  91.0532 145.333 15
  106.0422 241.086 24
  107.0468 177.985 18
  109.0633 209.836 21
  110.0591 844.952 84
  111.0662 335.236 33
  117.0693 110.477 11
  121.0646 696.715 70
  123.0662 10000 999
  124.0769 388.722 39
  130.0658 120.192 12
  145.0672 265.525 27
  149.0598 978.365 98
  158.0621 109.475 11
  165.0876 439.103 44
  170.0615 212.039 21
  171.0771 127.204 13
  172.0777 419.171 42
  173.0756 182.592 18
  174.0846 103.666 10
  184.0789 224.359 22
  185.0755 165.064 16
  186.091 268.63 27
  187.097 720.052 72
  189.1067 230.369 23
  198.0706 143.53 14
  199.0818 459.135 46
  200.0793 272.436 27
  201.111 735.777 74
  212.0849 178.986 18
  213.0961 111.178 11
  214.0923 243.189 24
  215.0899 486.178 49
  217.1064 559.696 56
  227.0936 193.309 19
  228.0874 105.769 11
  229.1059 524.84 52
  230.1004 152.244 15
  231.1219 643.029 64
  242.0863 105.369 11
  243.0923 319.511 32
  257.101 640.925 64
  259.1173 5206.33 520
//

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