| SpectraBase Compound ID | J2mtSMh8Idd |
|---|---|
| InChI | InChI=1S/C48H77NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-39-43-48(53)54-45(40-36-32-28-12-10-8-6-4-2)41-37-33-30-31-34-38-42-46(50)49-44-47(51)52/h5,7,11,13,15-16,18-19,21-22,24-25,27,29,36,40,45H,3-4,6,8-10,12,14,17,20,23,26,28,30-35,37-39,41-44H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,29-27-,40-36- |
| InChIKey | QZBWJTHHCHDAJY-CZJGBCDCNA-N |
| Mol Weight | 748.1 g/mol |
| Molecular Formula | C48H77NO5 |
| Exact Mass | 747.580175 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Dg0gcd0oV9h |
|---|---|
| Name | NAGly 26:7/20:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 747.580174578 u |
| Formula | C48H77NO5 |
| InChI | InChI=1S/C48H77NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-39-43-48(53)54-45(40-36-32-28-12-10-8-6-4-2)41-37-33-30-31-34-38-42-46(50)49-44-47(51)52/h5,7,11,13,15-16,18-19,21-22,24-25,27,29,36,40,45H,3-4,6,8-10,12,14,17,20,23,26,28,30-35,37-39,41-44H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,29-27-,40-36- |
| InChIKey | QZBWJTHHCHDAJY-CZJGBCDCNA-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.CCCCCCCC/C=C\C%10CCCCCCCCC(=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 |