| SpectraBase Spectrum ID |
FhvAcic0BY5 |
| Name |
NAGlySer 13:1/11:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
540.377452015 u |
| Formula |
C29H52N2O7 |
| InChI |
InChI=1S/C29H52N2O7/c1-3-5-7-8-9-10-11-12-13-17-21-28(35)38-24(18-6-4-2)19-15-14-16-20-26(33)30-22-27(34)31-25(23-32)29(36)37/h7-8,24-25,32H,3-6,9-23H2,1-2H3,(H,30,33)(H,31,34)(H,36,37)/b8-7- |
| InChIKey |
TXUXYVZFTXBLNE-FPLPWBNLNA-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 |
CCCCC(CCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
