| SpectraBase Spectrum ID |
5L6Wqf6Hawx |
| Name |
NAGly 21:0/22:5 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
711.580174578 u |
| Formula |
C45H77NO5 |
| InChI |
InChI=1S/C45H77NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-40-45(50)51-42(38-35-36-39-43(47)46-41-44(48)49)37-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,27,29,33,37,42H,3-5,7,9-11,13,15-17,19-22,24-26,28,30-32,34-36,38-41H2,1-2H3,(H,46,47)(H,48,49)/b8-6-,14-12-,23-18-,29-27-,37-33- |
| InChIKey |
IJYJQCNYSXJCSZ-HTORTWQCNA-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.CCCCCCCCCCCCCCCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
