Spectrum PR100834 for Methylsuccinic acid

Rating: (*)(*)(*)(*)( )

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
Dicarboxylic acids
InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
WXUAQHNMJWJLTG-UHFFFAOYSA-N
C5H8O4
132.042258736
O=C(O)CC(C(=O)O)C

Mass Spectral Metadata

NameValue
PR100834
CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
negative
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
132.04226
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
30 V
Continuum
600.0 L/Hr
420 C
LOW-ENERGY CID
ESI
1.0 sec/scan (m/z = 50-1000)
120 C
3.0 kV
23.0 V
0.6404839992203692
0.9240230894439575
131.03446
[M-H]-
3.98930174567782 ppm
-5.227360000219505E-4 Da