Spectrum CCMSLIB00005464401 for CITRATE

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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
77-92-9
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
C6H8O7
192.027002596
O=C(O)CC(O)(C(=O)O)CC(=O)O
KRKNYBCHXYNGOX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
192.027
1
MSV000084495/peak/mzXML/GNPS00006_A4_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
3.0102717723412393
0.7907903000149794
215.016
[M+Na]+
3.5932023662901567 ppm
-7.725959999902443E-4 Da