Spectrum PT101560 for Sinapic 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
224.21
C11H12O5
224.06847348399998
O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
PCMORTLOPMLEFB-ONEGZZNKSA-N

Mass Spectral Metadata

NameValue
ESI
PT101560
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
120 C
Q
Q
LOW-ENERGY CID
Ramp 5-45 V
TOF
Continuum
CH3CN/H2O
3.0 kV
23.0 V
[M+H]+
MS2
positive
2.001221422869356
0.9107951201308309
225.07627
[M+H]+
0.7707787230833193 ppm
-1.734839999869564E-4 Da