Spectrum CCMSLIB00005720800 for MANDELIC ACID

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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
90-64-2
439616
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
C8H8O3
152.04734411599998
O=C(O)C(O)C=1C=CC=CC1
IWYDHOAUDWTVEP-ZETCQYMHSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
152.047
-1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
negative
2.0883795572218
0.6487915877610192
151.04
[M-H]-
0.45097987284317925 ppm
-6.811599999423379E-5 Da