Spectrum EQ305152 for Propanil

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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/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
LFULEKSKNZEWOE-UHFFFAOYSA-N
C9H9Cl2NO
217.006119268
ClC1=CC=C(N=C(O)CC)C=C1Cl

Mass Spectral Metadata

NameValue
EQ305152
2015.08.25
Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2015 Eawag, Duebendorf, Switzerland
217.00612
Q Exactive Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
30 (nominal)
35000
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
10.3 min
water with 0.1% formic acid
methanol with 0.1% formic acid
Spline
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.9.6
negative
0.702651183872463
0.5068556892237808
215.9988
[M-H]-
0.20031592774166262 ppm
-4.326800001308584E-5 Da