Spectrum KNA00436 for Anthranilate

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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
Natural Product
InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
RWZYAGGXGHYGMB-UHFFFAOYSA-N
C7H7NO2
137.047678464
O=C(O)C=1C=CC=CC1N

Mass Spectral Metadata

NameValue
KNA00436
2016.01.19 (Created 2009.11.18, modified 2011.08.03)
Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
CC BY-SA
137.04768
LTQ Orbitrap XL, Thermo Scientfic
LC-ESI-ITFT
MS2
35eV
ESI
TOSOH TSKgel ODS-100V 5um Part no. 21456
0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
0.5 ml/min
22.698190 min
0.1%formate-water / 0.1%formate-acetonitrile
positive
0.2569482682949743
0.18534899621708315
120.04
[M+H-H2O]+
2.569676774287903 ppm
-3.084639999855199E-4 Da