| SpectraBase Spectrum ID |
DMrw5xGhj6O |
| Name |
NAGlySer 22:5/26:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
864.659153175 u |
| Formula |
C53H88N2O7 |
| InChI |
InChI=1S/C53H88N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-37-41-45-52(59)62-48(42-38-34-31-29-27-25-23-18-16-14-12-10-8-6-4-2)43-39-35-33-36-40-44-50(57)54-46-51(58)55-49(47-56)53(60)61/h5,7,11,13,16-19,21-22,25-28,48-49,56H,3-4,6,8-10,12,14-15,20,23-24,29-47H2,1-2H3,(H,54,57)(H,55,58)(H,60,61)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,28-26- |
| InChIKey |
AAJKZPWCOIXKMI-BPLMEHQONA-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/CCCCCC(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 |
