Spectrum PT110870 for Syringaldehyde

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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
182.17
C9H10O4
182.0579088
O=CC1=CC(OC)=C(O)C(OC)=C1
InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
KCDXJAYRVLXPFO-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PT110870
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
ESI
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
2.319283559920912
0.7297810810419746
183.06573
[M+H]+
0.8128228041652964 ppm
-1.4880000000516702E-4 Da