Spectrum PT207810 for Itaconic 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
130.1
C5H6O4
130.026608672
O=C(O)C(=C)CC(=O)O
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
LVHBHZANLOWSRM-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PT207810
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
ESI
120 C
Q
Q
LOW-ENERGY CID
Ramp 5-45 V
TOF
Continuum
CH3CN/H2O
3.0 kV
35.0 V
[M-H]-
MS2
negative
0.4242567357014957
0.6120730886602875
129.01881
[M-H]-
4.051130219048332 ppm
-5.226720000166551E-4 Da