Spectrum EQ358103 for Naftifine

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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
C21H21N
287.167399672
C=1C=CC(=CC1)C=CCN(C)CC2=CC=CC=3C=CC=CC32
InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+
OZGNYLLQHRPOBR-DHZHZOJOSA-N

Mass Spectral Metadata

NameValue
2015.08.25
EQ358103
Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2015 Eawag, Duebendorf, Switzerland
287.1674
Q Exactive Plus Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
45 (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
7.5 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
RMassBank 1.9.6
Peaks with additional N2/O included
positive
0.8559600811879404
0.4116297881095854
288.1747
[M+H]+
2.323840364941815 ppm
-6.69672000014998E-4 Da