| SpectraBase Spectrum ID |
1JHFrLLgMNi |
| Name |
NAGly 16:3/11:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
491.361073677 u |
| Formula |
C29H49NO5 |
| InChI |
InChI=1S/C29H49NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-24-29(34)35-26(21-6-4-2)22-18-17-19-23-27(31)30-25-28(32)33/h5,7,9-10,12-13,26H,3-4,6,8,11,14-25H2,1-2H3,(H,30,31)(H,32,33)/b7-5-,10-9-,13-12- |
| InChIKey |
JUAJZCUYCDLWMC-XQOKXTRKNA-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.CCCCC%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 |
