| SpectraBase Spectrum ID |
g4661RfvrH |
| Name |
NAGly 22:1/22:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
729.627124772 u |
| Formula |
C46H83NO5 |
| InChI |
InChI=1S/C46H83NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-33-37-41-46(51)52-43(38-34-30-27-25-23-14-12-10-8-6-4-2)39-35-31-29-32-36-40-44(48)47-42-45(49)50/h12,14,16-17,25,27,43H,3-11,13,15,18-24,26,28-42H2,1-2H3,(H,47,48)(H,49,50)/b14-12-,17-16-,27-25- |
| InChIKey |
DZQPADZQWGKSCL-WQLGPBGXNA-N |
| Ion Polarity |
P |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+NH4]+ |
| SMILES |
OC(=O)CN%20.CCCCC/C=C\C/C=C\CCCC%10CCCCCCCC(=O)%20.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
