ACCESSION: MSBNK-Univ_Connecticut-CO000054
RECORD_TITLE: Ampicillin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-2900000000-895bbcf70c49583737b9
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  68.013 216.021 22
  68.0485 113.263 11
  70.065 653.863 65
  74.0067 356.424 36
  79.0547 1878.967 188
  86.0065 552.856 55
  87.0265 450.427 45
  91.0545 1330.707 133
  94.0655 142.81 14
  96.0444 178.923 18
  103.0541 163.274 16
  106.0651 10000 999
  114.0004 1448.895 145
  114.0374 2730.357 273
  117.0575 352.046 35
  118.0651 2658.131 266
  119.0498 190.195 19
  121.0108 748.632 75
  122.0598 174.108 17
  123.0269 120.158 12
  128.0511 230.685 23
  130.0649 333.005 33
  131.0659 131.867 13
  135.0278 193.259 19
  137.0423 324.798 32
  137.0705 328.628 33
  142.0334 142.92 14
  146.0599 629.678 63
  147.0264 503.611 50
  160.0432 534.143 53
  162.0376 224.338 22
  164.0522 222.587 22
  165.0661 132.961 13
  174.0484 227.074 23
//