Spectrum FiehnHILIC001309 for Malic 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
BJEPYKJPYRNKOW-UWTATZPHSA-N
C4H6O5
134.02152329199998
O=C(O)CC(O)C(=O)O
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1

Mass Spectral Metadata

NameValue
M + 0
9.398334
negative
HCD (NCE 20-30-40%)
1654
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)
1.0235480268502821
0.4922225541495286
133.0133
[M-H]-
7.121784062243609 ppm
-9.472920000064278E-4 Da