| SpectraBase Spectrum ID |
F7zSqymyJzf |
| Name |
NAGlySer 16:1/13:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
608.440052273 u |
| Formula |
C34H60N2O7 |
| InChI |
InChI=1S/C34H60N2O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-33(40)43-29(23-19-6-4-2)24-20-17-18-21-25-31(38)35-27-32(39)36-30(28-37)34(41)42/h10-11,19,23,29-30,37H,3-9,12-18,20-22,24-28H2,1-2H3,(H,35,38)(H,36,39)(H,41,42)/b11-10-,23-19- |
| InChIKey |
FBWYZWNPMOHERF-PUVWXQSONA-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(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 |
