ACCESSION: MSBNK-Univ_Connecticut-CO000051
RECORD_TITLE: Ampicillin; LC-ESI-QTOF; MS2; CE:10 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$NAME: Ampicillin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₉N₃O₄S
CH$EXACT_MASS: 349.10963
CH$SMILES: [H]OC(=O)C([H])(N21)C(C([H])([H])[H])(C([H])([H])[H])SC([H])(C([H])(N([H])C(=O)C([H])(N([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)C(=O)2)1
CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)
CH$LINK: PUBCHEM CID:2174
CH$LINK: INCHIKEY AVKUERGKIZMTKX-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 350.11757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0209000000-3fa35ab61a8d4464359b
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  106.0652 875.189 87
  160.0426 828.777 83
  174.0548 473.77 47
  191.0812 381.296 38
  192.0477 395.719 40
  333.0898 298.941 30
  350.1148 10000 999
//