| SpectraBase Spectrum ID |
KvKvK6E1022 |
| Name |
NAGly 16:3/16:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
557.408023870 u |
| Formula |
C34H55NO5 |
| InChI |
InChI=1S/C34H55NO5/c1-3-5-7-9-11-12-13-14-15-16-17-19-25-29-34(39)40-31(26-22-18-10-8-6-4-2)27-23-20-21-24-28-32(36)35-30-33(37)38/h5,7-8,10-12,14-15,22,26,31H,3-4,6,9,13,16-21,23-25,27-30H2,1-2H3,(H,35,36)(H,37,38)/b7-5-,10-8-,12-11-,15-14-,26-22- |
| InChIKey |
ZWASKEJBIOBGSX-FSEUEWDXNA-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.CCC/C=C\C/C=C\C%10CCCCCCC(=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 |
