Spectrum AU233360 for Oryzalin

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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/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
UNAHYJYOSSSJHH-UHFFFAOYSA-N
C12H18N4O6S
346.094705296
O=N(=O)C=1C=C(C=C(C1N(CCC)CCC)N(=O)=O)S(=O)(=O)N

Mass Spectral Metadata

NameValue
AU233360
2019.03.28
Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2019 Department of Chemistry, University of Athens
346.0947053
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
40 eV
35000
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
10.234 min
90:10 water:methanol with 5mM ammonium acetate
methanol with 5mM ammonium acetate
identity on assigned fragments and MS1
RMassBank 2.10.0
negative
3.4579667129831395
0.9726098973090475
345.0874
[M-H]-
0.0848944353798339 ppm
-2.9295999979694898E-5 Da