Spectrum MSJ00024 for Tetrahydroalstonine

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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
Natural Product; Alkaloids
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1
GRTOGORTSDXSFK-DLLGKBFGSA-N
C21H24N2O3
352.17869262799996
O=C(OC)C1=COC(C)C2CN3CCC=4C=5C=CC=CC5NC4C3CC12

Mass Spectral Metadata

NameValue
MSJ00024
2016.01.19 (Created 2014.07.23)
CASMI2013 organizers
CC BY-SA
Mass Spectrometry Society of Japan
CASMI2013 Challenge_14 MS2 data
352.17869
LCMS-IT-TOF (Shimadzu)
APCI-ITTOF
MS2
40 %
APCI
positive
1.6531874939735491
0.8495703127794092
353.18706
[M+H]+
1.1251035074982638 ppm
3.9737200000899975E-4 Da