| SpectraBase Spectrum ID |
KOQ89L6i5RG |
| Name |
NAGly 12:0/24:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
619.517574321 u |
| Formula |
C38H69NO5 |
| InChI |
InChI=1S/C38H69NO5/c1-3-5-7-9-11-13-14-15-16-18-19-22-26-30-35(31-27-23-21-24-28-32-36(40)39-34-37(41)42)44-38(43)33-29-25-20-17-12-10-8-6-4-2/h14-15,18-19,35H,3-13,16-17,20-34H2,1-2H3,(H,39,40)(H,41,42)/b15-14-,19-18- |
| InChIKey |
HDNCRIFGMBSQOS-XUWLZAGCNA-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.CCCCCCC/C=C\C/C=C\CCCC%10CCCCCCCC(=O)%20.CCCCCCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
