Spectrum TUE00666 for Sucralose

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/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1
BAQAVOSOZGMPRM-QBMZZYIRSA-N
C12H19Cl3O8
396.014550608
ClCC1OC(OC2OC(CO)C(Cl)C(O)C2O)(CCl)C(O)C1O

Mass Spectral Metadata

NameValue
TUE00666
2015.11.27
Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
CC BY
Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
CONFIDENCE Reference Standard (Level 1)
396.01455
6550 Q-TOF (Agilent Technologies)
LC-ESI-QTOF
MS2
20.0V
12000 (m/z 120) - 26000 (m/z 1000)
Flow injection
AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
negative
1.6716989474544783
0.6727411460696519
395.00727
[M-H]-
0.011665608036438666 ppm
-4.6079999833636975E-6 Da