Spectrum CCMSLIB00005691891 for Dainic Acid A

Rating: (*)★(*)★(*)★(*)★(*)☆

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
C15H23NO4
281.162708216
O=C(O)CC1C(NCC1C(=CCC=C(C)C)C)C(=O)O
InChI=1S/C15H23NO4/c1-9(2)5-4-6-10(3)12-8-16-14(15(19)20)11(12)7-13(17)18/h5-6,11-12,14,16H,4,7-8H2,1-3H3,(H,17,18)(H,19,20)/b10-6+
GSLRBTJVJMDETK-UXBLZVDNSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Other
Orbitrap
282.17
1
f.MSV000084738/updates/2020-01-12_daniel_f4c47b05/peak/mzxml/Dainic_acid_A.mzXML;
MS2
GNPS-LIBRARY
daniel, Bradley S. Moore, Monica Thukral, Daniel Petras
positive
3.7011940202849716
0.7500686132790528
282.17
[M+H]+
2.40357231450178 ppm
-6.782159999829673E-4 Da