Spectrum UF409301 for Diclofenac

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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/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
DCOPUUMXTXDBNB-UHFFFAOYSA-N
C14H11Cl2NO2
295.016683952
O=C(O)CC=1C=CC=CC1NC=2C(Cl)=CC=CC2Cl

Mass Spectral Metadata

NameValue
2017.01.05
UF409301
Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
CC BY
Copyright (C) 2017
295.0167
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
55 (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
25.979 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
0.7001839786998757
0.6373349232682768
296.024
[M+H]+
2.2091181795844133 ppm
-6.539519999932963E-4 Da