Spectrum EA275655 for Acesulfame

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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/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
YGCFIWIQZPHFLU-UHFFFAOYSA-N
C4H5NO4S
162.99392864
O=S1(=O)N=C(O)C=C(O1)C

Mass Spectral Metadata

NameValue
ESI
EA275655
2014.01.14
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2012 Eawag, Duebendorf, Switzerland
162.9939
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
HCD
60 % (nominal)
7500
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
1.5 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
0.5880555438639556
0.4241924084498956
161.9867
[M-H]-
0.29236968218000653 ppm
4.735999999638807E-5 Da