| SpectraBase Spectrum ID |
BYcz2g25YmE |
| Name |
NAGly 16:4/22:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
635.454974063 u |
| Formula |
C40H61NO5 |
| InChI |
InChI=1S/C40H61NO5/c1-3-5-7-9-11-13-15-16-18-20-22-27-31-35-40(45)46-37(32-28-24-21-19-17-14-12-10-8-6-4-2)33-29-25-23-26-30-34-38(42)41-36-39(43)44/h5-8,11-14,16,18-19,21-22,27-28,32,37H,3-4,9-10,15,17,20,23-26,29-31,33-36H2,1-2H3,(H,41,42)(H,43,44)/b7-5-,8-6-,13-11-,14-12-,18-16-,21-19-,27-22-,32-28- |
| InChIKey |
OTEXNJGHLOBYJC-DPXDAJFJNA-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%10CCCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
