| SpectraBase Compound ID | 3fqr29k04LY |
|---|---|
| InChI | InChI=1S/C54H89NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-49-54(59)60-51(47-43-39-37-40-44-48-52(56)55-50-53(57)58)46-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,28-31,34,36,51H,3-4,6,8-10,12,14-16,18,20,23,26-27,32-33,35,37-50H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,13-11-,19-17-,22-21-,25-24-,30-28-,31-29-,36-34- |
| InChIKey | VWDPHYCXMKUSHA-GBYGUWCXNA-N |
| Mol Weight | 832.3 g/mol |
| Molecular Formula | C54H89NO5 |
| Exact Mass | 831.674075 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CncfhMfwn8t |
|---|---|
| Name | NAGly 26:7/26:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 831.674074965 u |
| Formula | C54H89NO5 |
| InChI | InChI=1S/C54H89NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-49-54(59)60-51(47-43-39-37-40-44-48-52(56)55-50-53(57)58)46-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,28-31,34,36,51H,3-4,6,8-10,12,14-16,18,20,23,26-27,32-33,35,37-50H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,13-11-,19-17-,22-21-,25-24-,30-28-,31-29-,36-34- |
| InChIKey | VWDPHYCXMKUSHA-GBYGUWCXNA-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.CCCCCCCCCC/C=C\CCCCCC%10CCCCCCCC(=O)%20.CC/C=C\C/C=C\C/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 |