SpectraBase Spectrum ID |
94ikVEkJFOh |
Name |
NAGlySer 16:2/10:0 |
Classification |
Fatty acyls [FA] |
Comments |
N-acyl glycyl serine |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
566.393102080 u |
Formula |
C31H54N2O7 |
InChI |
InChI=1S/C31H54N2O7/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/h6-7,9-10,26-27,34H,3-5,8,11-25H2,1-2H3,(H,32,35)(H,33,36)(H,38,39)/b7-6-,10-9- |
InChIKey |
ZRFKPFOHTXJYLO-HZJYTTRNNA-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 |
CCC\C=C/C\C=C/CCCCCCCC(=O)OC(CCC)CCCCCC(=O)NCC(=O)NC(CO)C(O)=O |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |