Spectrum VF-NPL-LTQ000883 for harmaline

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  • 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/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3
C13H14N2O
214.110613068
N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C
RERZNCLIYCABFS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_362_p22_E02_01_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.165125186837332
0.2382252881760824
215.1252466837565
M+H
30.975517096346856 ppm
0.006663615756508534 Da