Spectrum VF-NPL-QEHF000484 for Citric acid

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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)1-6(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
35HCD
120_62_POS_QEHF_236.raw
7
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.542934239038842
0.7805617709237352
230.99020385742193
[M+K]+
584.8678269552966 ppm
-0.13509873857805133 Da