| SpectraBase Spectrum ID |
6aQ4vMZjSed |
| Name |
NAGly 16:1/26:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
697.564524514 u |
| Formula |
C44H75NO5 |
| InChI |
InChI=1S/C44H75NO5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-28-32-36-41(37-33-29-27-30-34-38-42(46)45-40-43(47)48)50-44(49)39-35-31-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,21,23,41H,3-4,6,8-10,12,15,19-20,22,24-40H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,13-11-,16-14-,18-17-,23-21- |
| InChIKey |
OYXKDYMYCWSTOF-USLMAFCONA-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.CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC%10CCCCCCCC(=O)%20.CCCCCC/C=C\CCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
