Spectrum MoNA017001 for 3-(3-Hydroxyphenyl)propionic 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)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)
IQWLPDPKVFZEOK-UHFFFAOYSA-N
C9H10O6S
246.01980903999998
O=C(O)CCC=1C=CC=C(OS(=O)(=O)O)C1

Mass Spectral Metadata

NameValue
30 eV
Waters Acquity UPLC HSS T3 (2.1 x 100 mm, 1.8 µM)
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 SYNAPT-G2 QTOF
LC-ESI-QTOF
8.08
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
0.13485026276315598 ppm
Mario Correia, Daniel Globisch
negative
1.213775148690478
0.7541609025816812
245.0125
[M-H]-
-3.304000000525775E-5 Da