Spectrum MoNA033214 for 2-ISOPROPYLMALIC ACID

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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
BITYXLXUCSKTJS-ZETCQYMHSA-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)/t7-/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C7H12O5
positive
40 eV
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
1.1893057965816822
0.49597904048317715
177.0757495
[M+H]+
3.919136312791486 ppm
-6.939839999802189E-4 Da