Spectrum CCMSLIB00001058929 for Pesticide3_Carbofuran_C12H15NO3_Furadan

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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
1563-66-2
n/a
InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)
C12H15NO3
221.10519334
OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2
DUEPRVBVGDRKAG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
commercial
Q-Exactive Plus Orbitrap Res 70k
221.105
1
positive
Pesticide_Mix3_pos.mzXML
MS2
GNPS-COLLECTIONS-PESTICIDES-POSITIVE
mwang87, Dorrestein/Touboul, lfnothias
1.2312367584646942
0.3215858135979388
222.112
[M+H]+
5.237627863443057 ppm
-0.0011633400000050642 Da