| SpectraBase Spectrum ID |
Fpueh20U6n4 |
| Name |
NAGlySer 24:3/26:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
896.721753432 u |
| Formula |
C55H96N2O7 |
| InChI |
InChI=1S/C55H96N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-39-43-47-54(61)64-50(44-40-36-33-31-29-27-25-18-16-14-12-10-8-6-4-2)45-41-37-35-38-42-46-52(59)56-48-53(60)57-51(49-58)55(62)63/h15-18,20-21,23-24,27,29,50-51,58H,3-14,19,22,25-26,28,30-49H2,1-2H3,(H,56,59)(H,57,60)(H,62,63)/b17-15-,18-16-,21-20-,24-23-,29-27- |
| InChIKey |
ZAXMNKHKLMBQNW-ZKWSLTEDNA-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 |
CCCCCCC\C=C/C\C=C/CCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
