ACCESSION: MSBNK-Univ_Connecticut-CO000052
RECORD_TITLE: Ampicillin; 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$NAME: Ampicillin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0bt9-0900000000-f6267eaa3ba04847ccea
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  70.0648 410.906 41
  79.0537 132.886 13
  96.044 115.94 12
  106.0645 10000 999
  114.0003 1001.258 100
  114.0385 473.574 47
  118.0645 306.963 31
  146.0594 301.678 30
  160.0416 3519.295 352
  164.0523 1140.52 114
  165.0651 420.721 42
  174.0536 3578.859 358
  187.0524 152.223 15
  188.0584 129.74 13
  192.0465 4828.02 482
  193.0594 313.633 31
  211.0701 709.312 71
  215.0471 214.22 21
  218.0255 420.302 42
  259.0877 336.577 34
  261.1026 109.018 11
  287.0836 161.284 16
  289.0975 135.403 14
  305.093 433.305 43
  305.1452 108.725 11
  333.0898 258.977 26
  350.1144 148.993 15
//