| SpectraBase Spectrum ID |
3rC9xMUQ1Yy |
| Name |
NAGly 26:7/15:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
679.517574321 u |
| Formula |
C43H69NO5 |
| InChI |
InChI=1S/C43H69NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-34-38-43(48)49-40(35-31-27-8-6-4-2)36-32-29-30-33-37-41(45)44-39-42(46)47/h5,7,10-11,13-14,16-17,19-20,22-23,25-26,40H,3-4,6,8-9,12,15,18,21,24,27-39H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,11-10-,14-13-,17-16-,20-19-,23-22-,26-25- |
| InChIKey |
GBJKJBHIIYGKSQ-WQEXLHBVNA-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+H]+ |
| SMILES |
OC(=O)CN%20.CCCCCCCC%10CCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
