Spectrum MoNA024359 for ISOCITRATE

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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
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
ODBLHEXUDAPZAU-UHFFFAOYSA-N
C6H8O7
192.027002596
O=C(O)CC(C(=O)O)C(O)C(=O)O

Mass Spectral Metadata

NameValue
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C6H8O7
192.0
192.02700000000002
IROA_DB_for_mona_filtered_exported_addedInfo.msp
negative
1.8427569966530397
0.49622222581193515
191.01970000000003
[M-H]-
0.13923171259016065 ppm
-2.6595999969458717E-5 Da