| SpectraBase Spectrum ID |
1t41gKpYYF1 |
| Name |
NAGly 17:0/22:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
659.548874450 u |
| Formula |
C41H73NO5 |
| InChI |
InChI=1S/C41H73NO5/c1-3-5-7-9-11-13-15-16-17-19-21-23-28-32-36-41(46)47-38(33-29-25-22-20-18-14-12-10-8-6-4-2)34-30-26-24-27-31-35-39(43)42-37-40(44)45/h12,14,20,22,29,33,38H,3-11,13,15-19,21,23-28,30-32,34-37H2,1-2H3,(H,42,43)(H,44,45)/b14-12-,22-20-,33-29- |
| InChIKey |
ZANZXQJKOREQSL-CKEXTHLRNA-N |
| Ion Polarity |
N |
| 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.CCCCC/C=C\C/C=C\C/C=C\C%10CCCCCCCC(=O)%20.CCCCCCCCCCCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
