Spectrum TY000044 for Coptisine

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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
Natural Product; Alkaloid
InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1
XYHOBCMEDLZUMP-UHFFFAOYSA-N
[C19H14NO4]+
320.0917343480907
O1C=2C=CC3=CC=4C5=CC=6OCOC6C=C5CC[N+]4C=C3C2OC1

Mass Spectral Metadata

NameValue
TY000044
2016.01.19 (Created 2008.10.10, modified 2011.05.06)
Ken Tanaka
CC BY-SA
320.09228
Shimadzu LC20A-IT-TOFMS
LC-ESI-ITTOF
MS1
200 C
+4.50 kV
100-2000
Waters Atlantis T3 (2.1 x 150 mm, 5 um)
40 C
10 % B to 100 % B/40 min
0.2 ml/min
883.301
5 mM ammonium acetate
CH3CN
[M]+
positive
0.44553440245161763
0.6427702729623764