Spectrum CO000334 for Oxytetracycline

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
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
FYDOORKXBWEKQM-GUQPPTOYSA-N
C22H24N2O9
460.148180348
O=C1C(=C(O)N)C(=O)C2(O)C(=O)C3=C(O)C=4C(O)=CC=CC4C(O)(C)C3C(O)C2C1N(C)C

Mass Spectral Metadata

NameValue
40 eV
CO000334
2016.01.19 (Created 2008.07.15, modified 2012.11.20)
Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
CC BY-SA
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
460.14818
Micromass Q-TOF II
LC-ESI-QTOF
MS2
ESI
positive
3.8125171894122913
0.8142696145135495
461.15612
[M+H]+
0.06580851620419458 ppm
-3.0347999995683494E-5 Da