| SpectraBase Spectrum ID |
B0qSBrULdFn |
| Name |
NAGlySer 18:2/12:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
622.455702337 u |
| Formula |
C35H62N2O7 |
| InChI |
InChI=1S/C35H62N2O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-34(41)44-30(24-20-6-4-2)25-21-19-22-26-32(39)36-28-33(40)37-31(29-38)35(42)43/h9-10,12-13,30-31,38H,3-8,11,14-29H2,1-2H3,(H,36,39)(H,37,40)(H,42,43)/b10-9-,13-12- |
| InChIKey |
BFDSRXCOOVCYFK-UTJQPWESNA-N |
| Ion Polarity |
N |
| 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-H]- |
| SMILES |
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CCCCC)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 |
