| SpectraBase Compound ID | 5Zip4ml72PN |
|---|---|
| InChI | InChI=1S/C50H80N2O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-38-42-49(56)59-45(39-35-31-29-27-12-10-8-6-4-2)40-36-33-34-37-41-47(54)51-43-48(55)52-46(44-53)50(57)58/h5,7,11,13,15-16,18-19,21-22,24-25,28,30,35,39,45-46,53H,3-4,6,8-10,12,14,17,20,23,26-27,29,31-34,36-38,40-44H2,1-2H3,(H,51,54)(H,52,55)(H,57,58)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,30-28-,39-35- |
| InChIKey | IPFNDPCEKKRVNX-QJNMHSPQNA-N |
| Mol Weight | 821.2 g/mol |
| Molecular Formula | C50H80N2O7 |
| Exact Mass | 820.596553 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Go98TONq8a1 |
|---|---|
| Name | NAGlySer 26:7/19:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 820.596552917 u |
| Formula | C50H80N2O7 |
| InChI | InChI=1S/C50H80N2O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-38-42-49(56)59-45(39-35-31-29-27-12-10-8-6-4-2)40-36-33-34-37-41-47(54)51-43-48(55)52-46(44-53)50(57)58/h5,7,11,13,15-16,18-19,21-22,24-25,28,30,35,39,45-46,53H,3-4,6,8-10,12,14,17,20,23,26-27,29,31-34,36-38,40-44H2,1-2H3,(H,51,54)(H,52,55)(H,57,58)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,30-28-,39-35- |
| InChIKey | IPFNDPCEKKRVNX-QJNMHSPQNA-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 | CCCCCCCCC\C=C/C(CCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |