| SpectraBase Spectrum ID |
9ukTJtq06VY |
| Name |
NAGly 19:2/13:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
561.439323999 u |
| Formula |
C34H59NO5 |
| InChI |
InChI=1S/C34H59NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-25-29-34(39)40-31(26-22-6-4-2)27-23-20-21-24-28-32(36)35-30-33(37)38/h10-11,13-14,22,26,31H,3-9,12,15-21,23-25,27-30H2,1-2H3,(H,35,36)(H,37,38)/b11-10-,14-13-,26-22- |
| InChIKey |
HWQVNSRYZCEZSK-KAFJAHLUNA-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.CCC/C=C\C%10CCCCCCC(=O)%20.CCCCCC/C=C\C/C=C\CCCCCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
