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MassBank Record: CO000262

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

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

ACCESSION: CO000262
RECORD_TITLE: Meprobamate; 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$NAME: Meprobamate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H18N2O4
CH$EXACT_MASS: 218.12666
CH$SMILES: [H]N([H])C(=O)OC([H])([H])C(C([H])([H])[H])(C([H])([H])OC(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)
CH$LINK: PUBCHEM CID:4064
CH$LINK: INCHIKEY NPPQSCRMBWNHMW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3023261

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$FOCUSED_ION: PRECURSOR_M/Z 219.13460
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052b-9100000000-c21398e92cac7b48f567
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0545 6355.711 635
  59.0495 264.865 26
  62.0239 551.439 55
  69.07 2274.629 227
  71.0861 215.214 21
  73.0649 209.59 21
  97.1017 10000 999
  115.1125 596.338 60
  158.1178 2429.381 243
//

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