Spectrum CCMSLIB00005435780 for Ethylenediaminetetraacetic acid EDTA

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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
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
C10H16N2O8
292.09066547199996
O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
KCXVZYZYPLLWCC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
qTof
0.0
LC-ESI
Crude
1
f.MSV000082630/ccms_peak/raw_files/samples/Subject_3/15NAVY03_3_plasma.mzML;
MS2
GNPS-LIBRARY
Dorrestein, lfnothias
positive
1.0414699283238007
0.2978600532146411
315.079
[M+Na]+
4.555911374508426 ppm
-0.0014354719999687404 Da