Spectrum EQ419507 for Asulam-TP Sulfanilamide

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/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
FDDDEECHVMSUSB-UHFFFAOYSA-N
C6H8N2O2S
172.030648496
O=S(=O)(N)C1=CC=C(N)C=C1

Mass Spectral Metadata

NameValue
EQ419507
2019.12.03
K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], M. Stravs [com]
CC BY SA
Copyright (C) Eawag 2019
Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972
172.0306
Q Exactive Plus Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
120 % (nominal)
17500
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
1.130 min
water with 0.1% formic acid
MeOH with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.1
positive
2.3068343366821025
0.6999237008592502
173.0379
[M+H]+
4.152246415325252 ppm
-7.184959999904095E-4 Da