| SpectraBase Spectrum ID |
4bbtmHd3wUU |
| Name |
NAGly 26:5/26:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
833.689725029 u |
| Formula |
C54H91NO5 |
| InChI |
InChI=1S/C54H91NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-49-54(59)60-51(47-43-39-37-40-44-48-52(56)55-50-53(57)58)46-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,29,31,51H,3-4,6,8-10,12,14-15,20,23,26-28,30,32-50H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,13-11-,18-16-,19-17-,22-21-,25-24-,31-29- |
| InChIKey |
JIPBWDNZMNODGZ-FPDGXAMRNA-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 |
OC(=O)CN%20.CCCCCCC/C=C\C/C=C\CCCCCC%10CCCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
