Spectrum AU204352 for Dimethachlor-ESA

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/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
RVSCDWJKJDBFRS-UHFFFAOYSA-N
C13H19NO5S
301.098393708
O=C(N(C=1C(=CC=CC1C)C)CCOC)CS(=O)(=O)O

Mass Spectral Metadata

NameValue
AU204352
2016.02.27
Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2016 Department of Chemistry, University of Athens
301.0983937
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
20 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
5.032 min
90:10 water:methanol with 5mM ammonium acetate
methanol with 5mM ammonium acetate
identity on assigned fragments and MS1
RMassBank 1.99.10
negative
0.44323791181787264
0.6394571373136245
300.0911
[M-H]-
0.05900874777649242 ppm
-1.7708000029870163E-5 Da