| SpectraBase Spectrum ID |
1I6DrCee3Wt |
| Name |
NAGlySer 16:3/10:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
564.377452015 u |
| Formula |
C31H52N2O7 |
| InChI |
InChI=1S/C31H52N2O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-23-30(37)40-26(20-4-2)21-17-16-18-22-28(35)32-24-29(36)33-27(25-34)31(38)39/h5-6,8-9,11-12,26-27,34H,3-4,7,10,13-25H2,1-2H3,(H,32,35)(H,33,36)(H,38,39)/b6-5-,9-8-,12-11- |
| InChIKey |
JTDIRDDZWBQXRB-AGRJPVHONA-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 |
CCCC(CCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCCCC\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 |
