Spectrum EQ358207 for Uniconazole

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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
C15H18ClN3O
291.113839876
ClC1=CC=C(C=C1)C=C(N2N=CN=C2)C(O)C(C)(C)C
InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+
YNWVFADWVLCOPU-MDWZMJQESA-N

Mass Spectral Metadata

NameValue
EQ358207
2015.08.25
Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2015 Eawag, Duebendorf, Switzerland
291.11384
Q Exactive Plus Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
120 (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
11.8 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 1.9.6
positive
1.8027978261266873
0.45851418514649267
292.1211
[M+H]+
2.4300743765976485 ppm
-7.098759999735194E-4 Da