| SpectraBase Spectrum ID |
1juwoAt0OGO |
| Name |
NAGlySer 16:1/20:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
700.502652531 u |
| Formula |
C41H68N2O7 |
| InChI |
InChI=1S/C41H68N2O7/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-33-40(47)50-36(30-26-23-21-19-17-14-12-10-8-6-4-2)31-27-25-28-32-38(45)42-34-39(46)43-37(35-44)41(48)49/h6,8,12-15,19,21,26,30,36-37,44H,3-5,7,9-11,16-18,20,22-25,27-29,31-35H2,1-2H3,(H,42,45)(H,43,46)(H,48,49)/b8-6-,14-12-,15-13-,21-19-,30-26- |
| InChIKey |
PECMPSSPFSESNV-YNOREPDBNA-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 |
CCCCCC\C=C/CCCCCCCC(=O)OC(CCCCCC(=O)NCC(=O)NC(CO)C(O)=O)\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 |
