Spectrum MoNA001249 for Indole-3-carbinol

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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
IVYPNXXAYMYVSP-UHFFFAOYSA-N
C9H9NO
147.068413908
OCC1=CNC=2C=CC=CC21
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2

Mass Spectral Metadata

NameValue
20
0.9957
436682.8
M + 0
04112018_Kourosh_Pos_comps.msp
positive
Sciex Triple TOF 6600
45 celcius
Waters Acquity UPLC BEH Amide 2.1x150mm 1.7 μm Column
Kourosh Hooshmand, Aarhus University (acquired at Fiehn Lab, UC Davis)
35 V
15 V
60
MS2
0.9430688410981365
0.6802803701345917
130.0647
[M+H-H2O]+
28.109794586847503 ppm
0.003656091999999944 Da