| SpectraBase Spectrum ID |
GtfJWbLB7X4 |
| Name |
NAGly 20:5/18:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
641.501924256 u |
| Formula |
C40H67NO5 |
| InChI |
InChI=1S/C40H67NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35-40(45)46-37(32-28-24-21-10-8-6-4-2)33-29-25-23-26-30-34-38(42)41-36-39(43)44/h5,7,11-12,14-15,17-18,20,22,37H,3-4,6,8-10,13,16,19,21,23-36H2,1-2H3,(H,41,42)(H,43,44)/b7-5-,12-11-,15-14-,18-17-,22-20- |
| InChIKey |
FWYASYIHQHRYEK-YJXIRHGTNA-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.CCCCCCCCCC%10CCCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
