| SpectraBase Spectrum ID |
5eHe1KYJMoJ |
| Name |
NAGlySer 18:5/18:0 |
| 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/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-40(47)50-36(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-38(45)42-34-39(46)43-37(35-44)41(48)49/h5,7,11-12,14-15,17-18,25,29,36-37,44H,3-4,6,8-10,13,16,19-24,26-28,30-35H2,1-2H3,(H,42,45)(H,43,46)(H,48,49)/b7-5-,12-11-,15-14-,18-17-,29-25- |
| InChIKey |
JLQUJCFAQJXIMB-PXPFNJNCNA-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)C\C=C/C\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 |
