ACCESSION: MSBNK-Univ_Connecticut-CO000467
RECORD_TITLE: Tetracycline; 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$NAME: Tetracycline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₄N₂O₈
CH$EXACT_MASS: 444.15327
CH$SMILES: [H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O
CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
CH$LINK: INCHIKEY OFVLGDICTFRJMM-WESIUVDSSA-N
CH$LINK: COMPTOX DTXSID7023645

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$FOCUSED_ION: PRECURSOR_M/Z 445.16121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0000900000-d6eb08bbbbff29a7abd9
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  154.0505 708.624 71
  337.0719 117.505 12
  365.0672 153.321 15
  392.115 211.817 21
  410.1241 10000 999
  427.1517 1227.156 123
  428.1356 1237.431 124
  445.1623 383.486 38
//