Spectrum MoNA017540 for Vanillic acid; LC-tDDA; CE20

Rating: (*)★(*)★(*)★(*)★(*)★

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
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
WKOLLVMJNQIZCI-UHFFFAOYSA-N
C8H8O4
168.042258736
O=C(O)C1=CC=C(O)C(OC)=C1

Mass Spectral Metadata

NameValue
acetonitrile
3.31
20
C8H8O4
Centroid
Isabel Meister, Romanas Chaleckis
Agilent 6550 iFunnel
LC-ESI-QTOF
CC-BY
MS2
ESI
DDA
Merck SeQuant ZIC pHILIC Guard column (2.1 mm x 20 mm, 5 µm particle size) with Merck SeQuant ZIC pHILIC (2.1 x 100 mm, 5 µm particle size, 100 Å)
12/88 at 0 min, 40/60 at 8.5 min, 75/25 at 8.7-11.2 min; 12/88 at 11.5-22 min
0.28ml/min
5 mM ammonium acetate in water with 0.04% NH4OH (pH 9.3)
NEG_2020-11-24_V01B_RCH_LC06_tDDA_ChemSTD_219_CPD_Meister2020_OPEN.msp
negative
1.5294208358051782
0.7354959517494615
167.03498840332
[M-H]-
0.03392893929809583 ppm
5.667319982194385E-6 Da