| SpectraBase Spectrum ID |
7qqZ509LPzf |
| Name |
NAGlySer 22:4/26:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
862.643503110 u |
| Formula |
C53H86N2O7 |
| InChI |
InChI=1S/C53H86N2O7/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/h5-8,11-14,17-19,21-23,27,29,48-49,56H,3-4,9-10,15-16,20,24-26,28,30-47H2,1-2H3,(H,54,57)(H,55,58)(H,60,61)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,29-27- |
| InChIKey |
LAYSETOCNZIPMF-CMZVIMDYNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)CCCC\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 |
