| SpectraBase Compound ID | KQsAw768pH4 |
|---|---|
| InChI | InChI=1S/C43H69NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-34-38-43(48)49-40(35-31-27-25-23-12-10-8-6-4-2)36-32-29-30-33-37-41(45)44-39-42(46)47/h5,7,11,13,15-16,18-19,21-22,26,28,31,35,40H,3-4,6,8-10,12,14,17,20,23-25,27,29-30,32-34,36-39H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,13-11-,16-15-,19-18-,22-21-,28-26-,35-31- |
| InChIKey | IKYMTHYGXODVAK-LNCLVRILNA-N |
| Mol Weight | 680.0 g/mol |
| Molecular Formula | C43H69NO5 |
| Exact Mass | 679.517574 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9rqJfFAfZz4 |
|---|---|
| Name | NAGly 22:6/19:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 679.517574321 u |
| Formula | C43H69NO5 |
| InChI | InChI=1S/C43H69NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-34-38-43(48)49-40(35-31-27-25-23-12-10-8-6-4-2)36-32-29-30-33-37-41(45)44-39-42(46)47/h5,7,11,13,15-16,18-19,21-22,26,28,31,35,40H,3-4,6,8-10,12,14,17,20,23-25,27,29-30,32-34,36-39H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,13-11-,16-15-,19-18-,22-21-,28-26-,35-31- |
| InChIKey | IKYMTHYGXODVAK-LNCLVRILNA-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.CCCCCCCCC/C=C\C%10CCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |