Spectrum LU102752 for Oxycarboxin

Rating: (*)(*)(*)(*)(*)

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/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
AMEKQAFGQBKLKX-UHFFFAOYSA-N
C12H13NO4S
267.05652889600003
O=S1(=O)C(C(O)=NC=2C=CC=CC2)=C(OCC1)C

Mass Spectral Metadata

NameValue
LU102752
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
267.0565
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
30
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
13.600 min
0.1% formic acid
methanol
546805.972168
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.2364020466258794
0.5369625862635065
266.0493
[M-H]-
0.17704989253948997 ppm
4.7103999975206534E-5 Da