| SpectraBase Spectrum ID |
6MX86CEQ7JP |
| Name |
NAGlySer 13:1/13:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
566.393102080 u |
| Formula |
C31H54N2O7 |
| InChI |
InChI=1S/C31H54N2O7/c1-3-5-7-8-9-10-11-12-13-19-23-30(37)40-26(20-16-6-4-2)21-17-14-15-18-22-28(35)32-24-29(36)33-27(25-34)31(38)39/h7-8,16,20,26-27,34H,3-6,9-15,17-19,21-25H2,1-2H3,(H,32,35)(H,33,36)(H,38,39)/b8-7-,20-16- |
| InChIKey |
QFLHGXHHCGZRDS-SJGUOCKXNA-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 |
CCC\C=C/CCCCCCCC(=O)OC(CCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
