Spectrum MoNA017728 for N-Acetylneuraminic acid; LC-tDDA; CE40

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/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
SQVRNKJHWKZAKO-PFQGKNLYSA-N
C11H19NO9
309.105981188
O=C(O)C1(O)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1

Mass Spectral Metadata

NameValue
C11H19NO9
0.28ml/min
5 mM ammonium acetate in water with 0.04% NH4OH (pH 9.3)
6.3
40
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
acetonitrile
NEG_2020-11-24_V01B_RCH_LC06_tDDA_ChemSTD_219_CPD_Meister2020_OPEN.msp
negative
1.708099813262665
0.687389932095997
308.098693847656
[M-H]-
0.03680750422040146 ppm
-1.1340343974097777E-5 Da