| SpectraBase Spectrum ID |
6WPToVi3Npa |
| Name |
NAGlySer 16:3/18:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
676.502652531 u |
| Formula |
C39H68N2O7 |
| InChI |
InChI=1S/C39H68N2O7/c1-3-5-7-9-11-12-13-14-15-16-18-23-27-31-38(45)48-34(28-24-20-17-10-8-6-4-2)29-25-21-19-22-26-30-36(43)40-32-37(44)41-35(33-42)39(46)47/h5,7,11-12,14-15,34-35,42H,3-4,6,8-10,13,16-33H2,1-2H3,(H,40,43)(H,41,44)(H,46,47)/b7-5-,12-11-,15-14- |
| InChIKey |
SZTQRULTOWLYCU-BBDKIWCZNA-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 |
CCCCCCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCCCC\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 |
