Spectrum VF-NPL-QEHF000483 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
65HCD
120_62_POS_QEHF_234.raw
8
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.128257306097856
0.7615959138077847
215.01620483398443
[M+Na]+
2.6405545386121316 ppm
-5.677620155495333E-4 Da