| SpectraBase Spectrum ID |
ctFnzXoI3c |
| Name |
NAGlySer 22:5/23:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
826.643503110 u |
| Formula |
C50H86N2O7 |
| InChI |
InChI=1S/C50H86N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-34-38-42-49(56)59-45(39-35-31-28-26-24-16-14-12-10-8-6-4-2)40-36-32-30-33-37-41-47(54)51-43-48(55)52-46(44-53)50(57)58/h5,7,11,13,17-18,20-21,23,25,45-46,53H,3-4,6,8-10,12,14-16,19,22,24,26-44H2,1-2H3,(H,51,54)(H,52,55)(H,57,58)/b7-5-,13-11-,18-17-,21-20-,25-23- |
| InChIKey |
ZALKWPPRNHNMDW-WHQAFXCMNA-N |
| Ion Polarity |
N |
| 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-H]- |
| SMILES |
CCCCCCCCCCCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCCCC\C=C/C\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 |
