ACCESSION: MSBNK-Univ_Connecticut-CO000053
RECORD_TITLE: Ampicillin; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0bt9-0900000000-905984a19bb40e7dd753
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  70.0671 525.915 53
  74.0087 258.122 26
  79.0564 458.967 46
  86.0092 152.3 15
  87.028 115.962 12
  91.0566 474.272 47
  96.0464 196.901 20
  106.0673 10000 999
  114.003 2117.371 212
  114.0399 1752.113 175
  118.0673 1792.488 179
  119.0521 215.869 22
  121.0132 402.066 40
  122.0621 159.061 16
  128.0566 116.244 12
  130.0672 165.915 17
  137.043 181.315 18
  137.0734 408.638 41
  142.0351 130.423 13
  146.0622 726.009 73
  147.0294 360.188 36
  160.0458 1969.014 197
  162.0407 296.056 30
  164.0563 1103.286 110
  165.0689 637.84 64
  174.0571 1185.915 118
  190.0361 153.521 15
  192.0515 611.925 61
  200.0965 132.864 13
  218.03 110.892 11
  259.0896 101.408 10
  305.1511 107.7 11
//