| SpectraBase Spectrum ID |
9hJRTNZCoFW |
| Name |
NAGlySer 18:2/13:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
634.455702337 u |
| Formula |
C36H62N2O7 |
| InChI |
InChI=1S/C36H62N2O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-35(42)45-31(25-21-6-4-2)26-22-19-20-23-27-33(40)37-29-34(41)38-32(30-39)36(43)44/h9-10,12-13,21,25,31-32,39H,3-8,11,14-20,22-24,26-30H2,1-2H3,(H,37,40)(H,38,41)(H,43,44)/b10-9-,13-12-,25-21- |
| InChIKey |
DOCDVKOHQLGLBV-ALPHVNEANA-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\C=C/C\C=C/CCCCCCCC(=O)OC(CCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
