| SpectraBase Spectrum ID |
3UG2SVsWX4K |
| Name |
NAGlySer 13:0/22:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
688.502652531 u |
| Formula |
C40H68N2O7 |
| InChI |
InChI=1S/C40H68N2O7/c1-3-5-7-9-11-13-15-16-18-21-25-29-35(49-39(46)32-28-24-19-17-14-12-10-8-6-4-2)30-26-22-20-23-27-31-37(44)41-33-38(45)42-36(34-43)40(47)48/h5,7,11,13,16,18,25,29,35-36,43H,3-4,6,8-10,12,14-15,17,19-24,26-28,30-34H2,1-2H3,(H,41,44)(H,42,45)(H,47,48)/b7-5-,13-11-,18-16-,29-25- |
| InChIKey |
XIFUMQIDSDGXDS-KMXXMRDINA-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 |
CCCCCCCCCCCCC(=O)OC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
