Spectrum MoNA023846 for SALSOLINOL

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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
InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1
IBRKLUSXDYATLG-LURJTMIESA-N
C10H13NO2
179.094628656
OC=1C=C2C(=CC1O)C(NCC2)C

Mass Spectral Metadata

NameValue
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C10H13NO2
179.0
179.09463
IROA_DB_for_mona_filtered_exported_addedInfo.msp
positive
2.1505788676386786
0.4669922675566109
180.10192999999998
[M+H]+
3.7126531626629378 ppm
-6.68656000016199E-4 Da