Spectrum EA020163 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
water with 0.1% formic acid
methanol with 0.1% formic acid
EA020163
2014.01.14
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2012 Eawag, Duebendorf, Switzerland
295.0167
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
90 % (nominal)
30000
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
12.8 min
Spline
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.3.1
negative
0.670884547420032
0.9678818095719168
294.0094
[M-H]-
0.027046754205241066 ppm
-7.951999975830404E-6 Da