| SpectraBase Spectrum ID |
fZcatfC1g5 |
| Name |
NAGly 21:2/22:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
715.611474707 u |
| Formula |
C45H81NO5 |
| InChI |
InChI=1S/C45H81NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-32-36-40-45(50)51-42(37-33-29-26-24-22-14-12-10-8-6-4-2)38-34-30-28-31-35-39-43(47)46-41-44(48)49/h13,15,17-18,24,26,42H,3-12,14,16,19-23,25,27-41H2,1-2H3,(H,46,47)(H,48,49)/b15-13-,18-17-,26-24- |
| InChIKey |
VEQPZOIFDGTHNZ-CSJOWCBCNA-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.CCCCCCCC/C=C\CCCC%10CCCCCCCC(=O)%20.CCCCCC/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 |
