Spectrum LU115201 for Carabersat

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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/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20(2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m0/s1
RCLXAPJEFHPYEG-ZWKOTPCHSA-N
C20H20FNO4
357.13763634000003
O=C(NC1C2=CC(=CC=C2OC(C)(C)C1O)C(=O)C)C3=CC=C(F)C=C3

Mass Spectral Metadata

NameValue
LU115201
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
357.1376
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
15
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
15.705 min
0.1% formic acid
methanol
11722736.5
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.6174243301194835
0.6305872376834005
358.1449
[M+H]+
1.972218507151742 ppm
-7.063400000220099E-4 Da