Spectrum CO000031 for Albuterol

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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/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
NDAUXUAQIAJITI-UHFFFAOYSA-N
C13H21NO3
239.15214353199997
OC1=CC=C(C=C1CO)C(O)CNC(C)(C)C

Mass Spectral Metadata

NameValue
CO000031
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
239.15214
Micromass Q-TOF II
LC-ESI-QTOF
MS2
10 eV
ESI
positive
1.0575401363140338
0.6570866313908431
240.16008
[M+H]+
0.13962353766251137 ppm
-3.353199997491174E-5 Da