Spectrum KO009237 for Sanguinarine

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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/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
INVGWHRKADIJHF-UHFFFAOYSA-N
[C20H14NO4]+
332.09173434809077
O1C=2C=CC3=C4C=CC=5C=C6OCOC6=CC5C4=[N+](C=C3C2OC1)C

Mass Spectral Metadata

NameValue
KO009237
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
KEIO_ID S042
332.09228
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS2
1.2
LC/MSD Trap Control and Data Analysis
positive
1.8796926517082369
0.42655148790683084
332
[M+H]+
3312.3624942493007 ppm
-1.0997043480907678 Da