ACCESSION: MSBNK-Univ_Connecticut-CO000265
RECORD_TITLE: Meprobamate; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-9000000000-f351c8e0d2b10b45fdc9
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  53.0393 485.898 49
  55.0545 10000 999
  59.0499 204.23 20
  62.0237 1469.782 147
  67.0536 189.645 19
  69.0699 408.541 41
//