ACCESSION: MSBNK-Univ_Connecticut-CO000332
RECORD_TITLE: Oxytetracycline; 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$NAME: Oxytetracycline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₄N₂O₉
CH$EXACT_MASS: 460.14818
CH$SMILES: [H]OC(N([H])[H])=C(C(=O)4)C(=O)C(O[H])(C(=O)3)C([H])(C([H])(N(C([H])([H])[H])C([H])([H])[H])4)C([H])(O[H])C([H])(C=13)C(O[H])(C([H])([H])[H])c(c([H])2)c(c(O[H])c([H])c([H])2)C(O[H])1
CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11-/t12-,13-,14+,17+,21-,22+/m1/s1
CH$LINK: PUBCHEM CID:5280972
CH$LINK: INCHIKEY FYDOORKXBWEKQM-GUQPPTOYSA-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$FOCUSED_ION: PRECURSOR_M/Z 461.15612
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0000900000-5dd3f003725db85f606f
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  226.0698 223.767 22
  337.0705 189.655 19
  365.0652 110.753 11
  381.0601 476.826 48
  398.0896 169.448 17
  408.1086 364.22 36
  426.1148 10000 999
  443.1435 1129.032 113
  444.1276 1491.657 149
  461.1541 401.557 40
//