Spectrum CO000449 for Terbutaline

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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/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
XWTYSIMOBUGWOL-UHFFFAOYSA-N
C12H19NO3
225.13649346799997
OC=1C=C(O)C=C(C1)C(O)CNC(C)(C)C

Mass Spectral Metadata

NameValue
CO000449
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
225.13649
Micromass Q-TOF II
LC-ESI-QTOF
MS2
40 eV
ESI
positive
2.068432861724961
0.69045985183151
226.14443
[M+H]+
0.14799391685046745 ppm
-3.346799996961636E-5 Da