Spectrum CCMSLIB00005720650 for ISOCITRIC 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
1637-73-6
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)
C6H8O7
192.027002596
O=C(O)CC(C(=O)O)C(O)C(=O)O
ODBLHEXUDAPZAU-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
192.027
-1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
negative
2.343884036002659
0.8881519964344118
191.019
[M-H]-
3.803789151826239 ppm
-7.265959999926963E-4 Da