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MassBank Record: CO000312

Ormetoprim; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

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

ACCESSION: CO000312
RECORD_TITLE: Ormetoprim; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-004i-0190000000-8a7e6419d0d06f6d71ea
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  81.0454 120.24 12
  123.0662 2284.678 228
  231.1214 324.116 32
  259.1156 1995.694 199
  260.1228 984.587 98
  275.1469 10000 999
//

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