Spectrum CE000183 for Rifampicin

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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
Natural Product; Antibiotics
C43H58N4O12
822.4051232959999
O=C(OC1C(C)C(OC)C=COC2(OC3=C(C2=O)C=4C(=O)C(=CNN5CCN(C)CC5)C(N=C(O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)=C(O)C4C(O)=C3C)C)C
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13?,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
FZYOVNIOYYPUPY-YVRGJHRRSA-N

Mass Spectral Metadata

NameValue
CE000183
2016.01.19 (Created 2012.04.11)
Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
CC BY-NC-SA
Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
Acquisition and generation of the data is financially supported by the Max-Planck-Society
822.40513
LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
LC-ESI-ITFT
MS2
q=0.25
30 ms
300000.0
275 C
39 V
55eV
CID
ESI
7500
4.5 kV
140 V
Symmetry C18 Column, Waters
0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
0.3 ml/min
909.785 s
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
positive
0.5203825490434755
0.1971850111794808
823.41241
[M+H]+
0.8298344688782615 ppm
-6.832959999201194E-4 Da