Spectrum VF-NPL-QTOF008342 for Linamarin

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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
QLTCHMYAEJEXBT-ZEBDFXRSSA-N
C10H17NO6
247.10558726399998
N#CC(OC1OC(CO)C(O)C(O)C1O)(C)C
InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
NP_C2_56
0.3878 minutes
2.7583418347237787
0.6980945826632219
265.1382
[M+NH4]+
22.50624014190223 ppm
-0.005967263999991701 Da