Spectrum MoNA017038 for D-3-Phenyllactic acid sulfate

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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/C9H10O6S/c10-9(11)8(15-16(12,13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)(H,12,13,14)
CJLKEPYIULKIEQ-UHFFFAOYSA-N
C9H10O6S
246.01980903999998
O=C(O)C(OS(=O)(=O)O)CC=1C=CC=CC1

Mass Spectral Metadata

NameValue
10 eV
0-2 min, 0% B; 2-15, 0-100 % B; 15-16 min, 100 % B; 16-17 min, 100-0 % B; 17-21 min, 0 % B
Waters Acquity UPLC HSS T3 (2.1 x 100 mm, 1.8 µM)
Waters SYNAPT-G2 QTOF
LC-ESI-QTOF
10.2
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
Mario Correia, Daniel Globisch
negative
1.0423081307039195
0.5817232438866238
245.0125
[M-H]-
0.13485026276315598 ppm
-3.304000000525775E-5 Da