Spectrum VF-NPL-QEHF000478 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_NEG_QEHF_238.raw
8
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
[M-H]-
1.7765630330159587
0.37108430227465733
191.0196990966797
0.14396065139195516 ppm
-2.7499320310653275E-5 Da