| SpectraBase Spectrum ID |
9b7QodJSqdy |
| Name |
NAGly 20:5/22:5 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
687.486274192 u |
| Formula |
C44H65NO5 |
| InChI |
InChI=1S/C44H65NO5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-39-44(49)50-41(37-34-35-38-42(46)45-40-43(47)48)36-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,32,36,41H,3-4,9-10,15-16,20,24-25,30-31,33-35,37-40H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-18-,23-21-,28-26-,29-27-,36-32- |
| InChIKey |
UIZCZXGAZPWDHN-BITOZRBTNA-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.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\CCCC(=O)O%10 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
