Spectrum VF-NPL-LTQ000487 for Berberine

Rating: (*)★(*)★(*)★(*)☆( )☆
  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
[C20H18NO4]+
336.1230344760907
O(C=1C=CC2=CC=3C4=CC=5OCOC5C=C4CC[N+]3C=C2C1OC)C
YBHILYKTIRIUTE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
EXPO_E25_5ppm_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
337.1944808959961
M+H
188.24869178378805 ppm
0.06347641990538477 Da