Spectrum UF401703 for Metamitron

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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/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
VHCNQEUWZYOAEV-UHFFFAOYSA-N
C10H10N4O
202.08546094
O=C1C(=NN=C(N1N)C)C=2C=CC=CC2

Mass Spectral Metadata

NameValue
ESI
UF401703
2017.01.05
Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
CC BY
Copyright (C) 2017
202.0855
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
CID
35 (nominal)
15000
Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
200 uL/min
17.809 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.2.1
positive
2.0407562820727754
0.5739962014345953
203.0927
[M+H]+
3.599046149776128 ppm
-7.309399999826383E-4 Da