| SpectraBase Spectrum ID |
6yx4U2nse8t |
| Name |
NAGlySer 13:1/14:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
582.424402209 u |
| Formula |
C32H58N2O7 |
| InChI |
InChI=1S/C32H58N2O7/c1-3-5-7-9-10-11-12-13-14-20-24-31(38)41-27(21-17-8-6-4-2)22-18-15-16-19-23-29(36)33-25-30(37)34-28(26-35)32(39)40/h7,9,27-28,35H,3-6,8,10-26H2,1-2H3,(H,33,36)(H,34,37)(H,39,40)/b9-7- |
| InChIKey |
HEZVBNSOPAKYAW-CLFYSBASNA-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(CCCCCCC(=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 |
