| SpectraBase Spectrum ID |
1vBcZ3934LK |
| Name |
NAGlySer 26:3/23:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
886.737403497 u |
| Formula |
C54H98N2O7 |
| InChI |
InChI=1S/C54H98N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-38-42-46-53(60)63-49(43-39-35-32-30-28-16-14-12-10-8-6-4-2)44-40-36-34-37-41-45-51(58)55-47-52(59)56-50(48-57)54(61)62/h15,17,19-20,22-23,49-50,57H,3-14,16,18,21,24-48H2,1-2H3,(H,55,58)(H,56,59)(H,61,62)/b17-15-,20-19-,23-22- |
| InChIKey |
SWYFJASZDDLPGR-URPFAVNPNA-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 |
CCCCCCCCCCCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCCCCCCCCC\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 |
