| SpectraBase Spectrum ID |
Cic8m1hrDlb |
| Name |
NAGlySer 22:5/21:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
798.612202981 u |
| Formula |
C48H82N2O7 |
| InChI |
InChI=1S/C48H82N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-32-36-40-47(54)57-43(37-33-29-26-24-14-12-10-8-6-4-2)38-34-30-28-31-35-39-45(52)49-41-46(53)50-44(42-51)48(55)56/h5,7,11,13,16-17,19-20,22-23,43-44,51H,3-4,6,8-10,12,14-15,18,21,24-42H2,1-2H3,(H,49,52)(H,50,53)(H,55,56)/b7-5-,13-11-,17-16-,20-19-,23-22- |
| InChIKey |
IKDLIPMOQHRKCE-YOJOTYGRNA-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 |
CCCCCCCCCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCCCC\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 |
