| SpectraBase Spectrum ID |
BHyZtlQtv9l |
| Name |
NAGly 16:3/20:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
609.439323999 u |
| Formula |
C38H59NO5 |
| InChI |
InChI=1S/C38H59NO5/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-33-38(43)44-35(31-27-25-28-32-36(40)39-34-37(41)42)30-26-23-21-19-17-14-12-10-8-6-4-2/h5-8,11-14,16,18-19,21,26,30,35H,3-4,9-10,15,17,20,22-25,27-29,31-34H2,1-2H3,(H,39,40)(H,41,42)/b7-5-,8-6-,13-11-,14-12-,18-16-,21-19-,30-26- |
| InChIKey |
MDNZROGYYKNMCG-UBTRLOTMNA-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%10CCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
