Spectrum KO009269 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
225.136493468
OC=1C=C(O)C=C(C1)C(O)CNC(C)(C)C

Mass Spectral Metadata

NameValue
KO009269
2012.10.22 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
225.13649
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS3
0.60/0.40
LC/MSD Trap Control and Data Analysis
positive
226/170
[M+H]+
0.5722716841995275
0.19799241486364055
170.0
[M+H]+
330261.5498117647 ppm
-56.144463468 Da