Spectrum EA029861 for Sulfamethoxazole

CLEAN

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/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
JLKIGFTWXXRPMT-UHFFFAOYSA-N
C10H11N3O3S
253.052112212
O=S(=O)(NC1=NOC(=C1)C)C2=CC=C(N)C=C2

Mass Spectral Metadata

NameValue
EA029861
2014.01.14
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2012 Eawag, Duebendorf, Switzerland
253.0521
LTQ Orbitrap XL Thermo Scientific
ESI
LC-ESI-ITFT
MS2
HCD
60 % (nominal)
15000
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
4.5 min
water with 0.1% formic acid
methanol with 0.1% formic acid
Spline
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.3.1
negative
0.6280430241791344
0.9060745564481445
252.0448
[M-H]-
0.14367287084559557 ppm
-3.621199999770397E-5 Da