| SpectraBase Spectrum ID |
F2RQtYgvG5O |
| Name |
NAGly 12:0/22:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
591.486274192 u |
| Formula |
C36H65NO5 |
| InChI |
InChI=1S/C36H65NO5/c1-3-5-7-9-11-13-14-16-17-20-24-28-33(29-25-21-19-22-26-30-34(38)37-32-35(39)40)42-36(41)31-27-23-18-15-12-10-8-6-4-2/h11,13,16-17,33H,3-10,12,14-15,18-32H2,1-2H3,(H,37,38)(H,39,40)/b13-11-,17-16- |
| InChIKey |
PVAMPPMEMBXLDJ-BIXSNLIQNA-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.CCCCC/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 |
