| SpectraBase Spectrum ID |
4xs1BvldXIp |
| Name |
NAGlySer 21:1/26:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
854.674803239 u |
| Formula |
C52H90N2O7 |
| InChI |
InChI=1S/C52H90N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-36-40-44-51(58)61-47(41-37-33-30-28-26-24-22-18-16-14-12-10-8-6-4-2)42-38-34-32-35-39-43-49(56)53-45-50(57)54-48(46-55)52(59)60/h6,8,12,14,18-20,22,26,28,47-48,55H,3-5,7,9-11,13,15-17,21,23-25,27,29-46H2,1-2H3,(H,53,56)(H,54,57)(H,59,60)/b8-6-,14-12-,20-19-,22-18-,28-26- |
| InChIKey |
QCSTYARNWXUOIU-PWSHPWDONA-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/CCCCCCCCCC(=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 |
