Spectrum PS022807 for Etidronic acid

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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
Etidronic acid
205.974
C2H8O7P2
205.97452585599999
O=P(O)(O)C(O)(C)P(=O)(O)O
InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)
DBVJJBKOTRCVKF-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS022807
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
10
Q
CENTROID
[M-H]-
MS2
negative
0.5462360784918158
0.7880520815947772
205.09
[M-H]-
598.5184260568934 ppm
0.12275014400000828 Da