| SpectraBase Compound ID | I6xiZe7MU6J |
|---|---|
| InChI | InChI=1S/C29H55NO5/c1-3-5-7-9-11-12-14-20-24-29(34)35-26(21-17-13-10-8-6-4-2)22-18-15-16-19-23-27(31)30-25-28(32)33/h26H,3-25H2,1-2H3,(H,30,31)(H,32,33) |
| InChIKey | KLMINDNITMLCPP-UHFFFAOYNA-N |
| Mol Weight | 497.8 g/mol |
| Molecular Formula | C29H55NO5 |
| Exact Mass | 497.408024 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BbSzWtWHjAz |
|---|---|
| Name | NAGly 11:0/16:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 497.408023870 u |
| Formula | C29H55NO5 |
| InChI | InChI=1S/C29H55NO5/c1-3-5-7-9-11-12-14-20-24-29(34)35-26(21-17-13-10-8-6-4-2)22-18-15-16-19-23-27(31)30-25-28(32)33/h26H,3-25H2,1-2H3,(H,30,31)(H,32,33) |
| InChIKey | KLMINDNITMLCPP-UHFFFAOYNA-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.CCCCCCCCC%10CCCCCCC(=O)%20.CCCCCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |