Spectrum PT201250 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
214.28
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
ESI
PT201250
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
120 C
Q
Q
LOW-ENERGY CID
Ramp 5-45 V
TOF
Continuum
CH3CN/H2O
3.0 kV
35.0 V
[M-H]-
MS2
negative
1.2917472977122837
0.7209378936720832
213.10281
[M-H]-
2.473303848019126 ppm
-5.270679999966887E-4 Da