Spectrum CCMSLIB00005720858 for 3(4-HYDROXYPHENYL)LACTATE

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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
6482-98-0
9378
InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)
C9H10O4
182.0579088
O=C(O)C(O)CC1=CC=C(O)C=C1
JVGVDSSUAVXRDY-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
182.058
-1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
negative
2.8119242051485167
0.6687585656513017
181.05
[M-H]-
3.495167080946247 ppm
-6.32800000005318E-4 Da