Spectrum FiehnHILIC002477 for 2-Isopropylmalic acid

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  • 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
BITYXLXUCSKTJS-UHFFFAOYSA-N
C7H12O5
176.06847348399998
O=C(O)CC(O)(C(=O)O)C(C)C
InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)

Mass Spectral Metadata

NameValue
M + 0
15 eV
negative
407
35 eV
3.983367
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.0247727743980644
0.9327883776363325
175.0617
[M-H]-
2.870507940980867 ppm
5.025160000116102E-4 Da