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MassBank Record: CO000313

Ormetoprim; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

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

ACCESSION: CO000313
RECORD_TITLE: Ormetoprim; 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$NAME: Ormetoprim
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-0390000000-38d2b7165276e055a153
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  81.0444 1174.968 117
  123.0662 4733.929 473
  124.0739 219.583 22
  187.096 101.362 10
  214.1129 107.109 11
  215.0947 207.663 21
  217.106 201.916 20
  229.1066 198.042 20
  230.1131 498.936 50
  231.1224 1477.224 148
  242.0921 116.433 12
  243.1182 133.504 13
  245.1041 250.617 25
  259.1162 10000 999
  260.1259 300.213 30
  275.1472 456.79 46
//

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