| SpectraBase Spectrum ID |
60d8spIq8lo |
| Name |
NAGly 14:0/22:5 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
613.470624128 u |
| Formula |
C38H63NO5 |
| InChI |
InChI=1S/C38H63NO5/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-30-35(31-28-29-32-36(40)39-34-37(41)42)44-38(43)33-27-25-23-21-18-14-12-10-8-6-4-2/h5,7,11,13,16-17,20,22,26,30,35H,3-4,6,8-10,12,14-15,18-19,21,23-25,27-29,31-34H2,1-2H3,(H,39,40)(H,41,42)/b7-5-,13-11-,17-16-,22-20-,30-26- |
| InChIKey |
XIMZAHKZDUIKQU-RMHVCWEDNA-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/C=C\C%10CCCCC(=O)%20.CCCCCCCCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
