| SpectraBase Spectrum ID |
IIrAdbkQcgN |
| Name |
NAGlySer 26:2/14:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
760.596552917 u |
| Formula |
C45H80N2O7 |
| InChI |
InChI=1S/C45H80N2O7/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33-37-44(51)54-40(34-30-8-6-4-2)35-31-28-29-32-36-42(49)46-38-43(50)47-41(39-48)45(52)53/h12-13,15-16,30,34,40-41,48H,3-11,14,17-29,31-33,35-39H2,1-2H3,(H,46,49)(H,47,50)(H,52,53)/b13-12-,16-15-,34-30- |
| InChIKey |
AFRCDUNIQAFSIQ-XCWDHPLYNA-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 |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=O)OC(CCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
