Spectrum PT212360 for Methyl Salicylate

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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
152.15
C8H8O3
152.04734411599998
O=C(OC)C=1C=CC=CC1O
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
OSWPMRLSEDHDFF-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
PT212360
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
35.0 V
[M-H]-
MS2
negative
1.4700555857810278
0.8204536440454102
151.03954
[M-H]-
3.4965413692211693 ppm
-5.281159999981355E-4 Da