Spectrum WA002662 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
WA002662
2016.01.19 (Created 2007.08.01, modified 2011.05.06)
Nihon Waters K.K.
CC BY-NC
225.13649
ZQ, Waters
LC-ESI-Q
MS1
ESI
2.650 min
2.1 mm id - 3. 5{mu}m XTerra C18MS
35 C
75 V, 90 V
ignore rel.int. < 5
positive
1.9110482839471739
0.6490364709436718