Spectrum EA005809 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
Copyright (C) 2012 Eawag, Duebendorf, Switzerland
202.086
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
30 % (nominal)
15000
XBridge C18 3.5um, 2.1x50mm, Waters
90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
200 ul/min
4.9 min
water with 0.1% formic acid
methanol with 0.1% formic acid
Spline
loess on assigned fragments and MS1
EA005809
2014.01.14
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Peaks with additional N2/O included
RMassBank 1.3.1
positive
0.5214481660490786
0.20984617916876916
203.0927
[M+H]+
3.599046149776128 ppm
-7.309399999826383E-4 Da