| SpectraBase Spectrum ID |
FILGQ1n7VCq |
| Name |
NAGly 24:6/22:5 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
741.533224385 u |
| Formula |
C48H71NO5 |
| InChI |
InChI=1S/C48H71NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-43-48(53)54-45(41-38-39-42-46(50)49-44-47(51)52)40-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-26,29-32,36,40,45H,3-4,9-10,15-16,20,23,27-28,33-35,37-39,41-44H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-24-,26-18-,31-29-,32-30-,40-36- |
| InChIKey |
OSGYOFMTRKZYIS-HPUJNNIKNA-N |
| Ion Polarity |
N |
| 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.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C%10CCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
