| SpectraBase Spectrum ID |
1ehaC6WlHZe |
| Name |
NAGly 18:4/13:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
543.392373806 u |
| Formula |
C33H53NO5 |
| InChI |
InChI=1S/C33H53NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-33(38)39-30(25-21-6-4-2)26-22-19-20-23-27-31(35)34-29-32(36)37/h5,7,9-10,12-13,15-16,21,25,30H,3-4,6,8,11,14,17-20,22-24,26-29H2,1-2H3,(H,34,35)(H,36,37)/b7-5-,10-9-,13-12-,16-15-,25-21- |
| InChIKey |
SVQJIRGFGGHAHZ-RNLFGOLCNA-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.CCC/C=C\C%10CCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
