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MassBank Record: CO000134

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

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

ACCESSION: CO000134
RECORD_TITLE: Dimefline; 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$NAME: Dimefline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H21NO3
CH$EXACT_MASS: 323.15214
CH$SMILES: [H]C([H])([H])Oc(c([H])3)c(C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(O1)c(c([H])3)C(=O)C(C([H])([H])[H])=C1c(c([H])2)c([H])c([H])c([H])c([H])2
CH$IUPAC: InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
CH$LINK: PUBCHEM CID:3078
CH$LINK: INCHIKEY ZXFQRFXLFWWKLX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0048268

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$FOCUSED_ION: PRECURSOR_M/Z 324.16008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-06si-0900000000-f5a5a578ec58afd010ed
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0388 900.483 90
  105.0328 8211.701 820
  133.0275 10000 999
  163.0384 6317.853 631
  178.0791 197.376 20
  181.0506 596.2 60
  219.0815 169.572 17
  221.0971 165.169 17
  248.084 871.532 87
//

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