Spectrum FiehnHILIC001049 for Adipic acid

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC 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
WNLRTRBMVRJNCN-UHFFFAOYSA-N
C6H10O4
146.0579088
O=C(O)CCCCC(=O)O
InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

Mass Spectral Metadata

NameValue
M + 0
2.381867
negative
HCD (NCE 20-30-40%)
356
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.2439462821176317
0.5661443509000413
145.0496
[M-H]-
7.120322979302229 ppm
-0.0010328000000185966 Da