Spectrum FiehnHILIC001253 for Hydrocinnamic acid

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
XMIIGOLPHOKFCH-UHFFFAOYSA-N
C9H10O2
150.06807956
O=C(O)CCC=1C=CC=CC1
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

Mass Spectral Metadata

NameValue
M + 0
8.733767
negative
HCD (NCE 20-30-40%)
1575
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.511401801663928
0.7268306280170646
149.0638
[M-H]-
20.101728253107492 ppm
0.002996439999975564 Da