Spectrum FiehnHILIC001650 for 3,5-Dihydroxyphenylglycine

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  • Originally submitted to the Fiehn Lab HILIC 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
IFXDBKRFNXPGNO-UHFFFAOYSA-N
C8H9NO4
183.05315776799998
O=C(O)CNC=1C=C(O)C=C(O)C1
InChI=1S/C8H9NO4/c10-6-1-5(2-7(11)3-6)9-4-8(12)13/h1-3,9-11H,4H2,(H,12,13)

Mass Spectral Metadata

NameValue
M + 0
813
7.838417
15 eV
positive
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.4642059995533423
0.6358965859756517
184.0603
[M+H]+
4.497265298193526 ppm
-8.2776799996509E-4 Da