Spectrum MoNA017046 for 3-Methoxyphenol 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/C7H8O5S/c1-11-6-3-2-4-7(5-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)
CVTGPJBFQYCRGM-UHFFFAOYSA-N
C7H8O5S
204.009244356
O=S(=O)(O)OC=1C=CC=C(OC)C1

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
8.51
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
Mario Correia, Daniel Globisch
negative
0.7489864053164887
0.3252806628495034
203.002
[M-H]-
0.1558802375800641 ppm
3.164399998922818E-5 Da