Spectrum PS012503 for Harmaline hydrochloride dihydrate

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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
214.11
C13H14N2O
214.110613068
N1=C2C=C(OC)C=CC2=C3C1=C(NCC3)C
InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3
QJOZJXNKVMFAET-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS012503
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
30
Q
CENTROID
[M+H]+
MS2
positive
1.5090669762747293
0.7257078143469518
215.27
[M+H]+
703.3814837182042 ppm
0.15141693200001782 Da