| SpectraBase Spectrum ID |
3lUDhHtnkW |
| Name |
NAGly 25:0/22:5 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
767.642774836 u |
| Formula |
C49H85NO5 |
| InChI |
InChI=1S/C49H85NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44-49(54)55-46(42-39-40-43-47(51)50-45-48(52)53)41-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,27,31,33,37,41,46H,3-5,7,9-11,13,15-17,19-26,28-30,32,34-36,38-40,42-45H2,1-2H3,(H,50,51)(H,52,53)/b8-6-,14-12-,27-18-,33-31-,41-37- |
| InChIKey |
JGOXLCMANKIHQK-RKNRJRNWNA-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 |
OC(=O)CN%20.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C%10CCCCC(=O)%20.CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
