| SpectraBase Spectrum ID |
5ncUrNqSp0w |
| Name |
NAGlySer 22:5/19:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
768.565252788 u |
| Formula |
C46H76N2O7 |
| InChI |
InChI=1S/C46H76N2O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-34-38-45(52)55-41(35-31-27-25-23-12-10-8-6-4-2)36-32-29-30-33-37-43(50)47-39-44(51)48-42(40-49)46(53)54/h5,7,11,13,15-16,18-19,21-22,31,35,41-42,49H,3-4,6,8-10,12,14,17,20,23-30,32-34,36-40H2,1-2H3,(H,47,50)(H,48,51)(H,53,54)/b7-5-,13-11-,16-15-,19-18-,22-21-,35-31- |
| InChIKey |
IWPUAXWIBUSFLA-YNHACQIUNA-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 |
CCCCCCCCC\C=C/C(CCCCCCC(=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 |
