Spectrum MoNA010662 for N-Acetylcarnosine

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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
InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m0/s1
BKAYIFDRRZZKNF-VIFPVBQESA-N
C11H16N4O4
268.117154992
O=C(O)C(N=C(O)CCN=C(O)C)CC1=CN=CN1

Mass Spectral Metadata

NameValue
acetonitrile with 0.1% formic acid
8.439313 minutes
30
Ipputa Tada, Hiroshi Tsugawa, Isabel Meister, Pei Zhang, Rie Shu, Riho Katsumi, Craig E. Wheelock, Masanori Arita, Romanas Chaleckis
Agilent 6550 iFunnel
LC-ESI-QTOF
CC-BY
MS2
AIF
Merck SeQuant ZIC HILIC (2.1 x 100 mm, 3.5 µm particle size) with Merck SeQuant ZIC HILIC Guard column (2.1 mm x 2 mm, 3.5 µm particle size)
5/95 at 0-1.5 min, 60/40 at 12-14 min, 75/25 at 14.2-17 min; 5/95 at 18-25 min
0.3ml/min
water with 0.1% formic acid (pH2.7)
KI GIAR zic-HILIC Pos v0.92.msp.txt
DDA QTOF
DI (direct infusion)
1.836615371695043
0.64824464262392
269.124420166016
[M+H]+
2.6189596006883695 ppm
-7.048259839734783E-4 Da