Spectrum KNA00437 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
KNA00437
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
22.695272 min
0.1%formate-water / 0.1%formate-acetonitrile
positive
0.00459863564439986
0.006634428839030901
138.06
[M+H]+
31.51916558019331 ppm
0.004351536000001488 Da