ACCESSION: MSBNK-Univ_Connecticut-CO000055
RECORD_TITLE: Ampicillin; 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$NAME: Ampicillin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a6r-5900000000-0505a2848abb4a13496d
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  58.9964 182.253 18
  68.0136 447.303 45
  68.0491 231.074 23
  70.066 897.575 90
  74.0072 378.196 38
  77.0395 269.009 27
  79.0551 5335.642 533
  82.0663 105.624 11
  86.007 1080.158 108
  87.0276 1198.252 120
  90.0478 323.272 32
  91.0558 3729.177 373
  94.0664 185.057 18
  96.046 202.045 20
  103.0558 541.811 54
  104.0551 135.873 14
  106.0664 10000 999
  109.0756 129.54 13
  114.0021 1001.484 100
  114.0389 2770.905 277
  115.0556 131.816 13
  116.0546 126.686 13
  117.0587 1185.222 118
  118.0375 210.952 21
  118.0662 2807.191 280
  119.0539 147.254 15
  121.0123 1349.827 135
  123.0267 134.488 13
  128.052 307.109 31
  130.0668 600.858 60
  135.028 259.772 26
  137.0423 229.095 23
  137.0715 118.819 12
  146.0616 524.658 52
  147.0287 459.508 46
  160.0426 130.068 13
  162.0412 127.016 13
  173.0323 182.583 18
//