| SpectraBase Spectrum ID |
2xurChwzaWX |
| Name |
NAGlySer 26:2/19:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
828.659153175 u |
| Formula |
C50H88N2O7 |
| InChI |
InChI=1S/C50H88N2O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-38-42-49(56)59-45(39-35-31-29-27-12-10-8-6-4-2)40-36-33-34-37-41-47(54)51-43-48(55)52-46(44-53)50(57)58/h14-15,17-18,27,29,35,39,45-46,53H,3-13,16,19-26,28,30-34,36-38,40-44H2,1-2H3,(H,51,54)(H,52,55)(H,57,58)/b15-14-,18-17-,29-27-,39-35- |
| InChIKey |
HZXPVPPHVQCSIT-WOXLMBLVNA-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 |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=O)OC(CCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
