| SpectraBase Spectrum ID |
BwyhO4Fvxb8 |
| Name |
NAGlySer 13:1/17:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
620.440052273 u |
| Formula |
C35H60N2O7 |
| InChI |
InChI=1S/C35H60N2O7/c1-3-5-7-9-11-12-13-15-17-23-27-34(41)44-30(24-20-16-14-10-8-6-4-2)25-21-18-19-22-26-32(39)36-28-33(40)37-31(29-38)35(42)43/h7,9-10,14,20,24,30-31,38H,3-6,8,11-13,15-19,21-23,25-29H2,1-2H3,(H,36,39)(H,37,40)(H,42,43)/b9-7-,14-10-,24-20- |
| InChIKey |
DXZRKJOMLQCENK-RYVHMJKONA-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\C=C/C\C=C/C(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 |
