| SpectraBase Spectrum ID |
AUonBHlNmhJ |
| Name |
NAGly 24:5/25:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
795.674074965 u |
| Formula |
C51H89NO5 |
| InChI |
InChI=1S/C51H89NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-38-42-46-51(56)57-48(44-40-36-34-37-41-45-49(53)52-47-50(54)55)43-39-35-32-30-28-26-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,48H,3-4,6,8-10,12,14-16,18,20,23,26-47H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,19-17-,22-21-,25-24- |
| InChIKey |
BMETWQCFLQBQBD-DXYSBNJONA-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.CCCCCCCCCCCCCCCCC%10CCCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
