| SpectraBase Compound ID | 6C9Nf0UJeQ3 |
|---|---|
| InChI | InChI=1S/C30H57NO5/c1-3-5-7-9-11-14-18-22-27(36-30(35)25-21-17-12-10-8-6-4-2)23-19-15-13-16-20-24-28(32)31-26-29(33)34/h27H,3-26H2,1-2H3,(H,31,32)(H,33,34) |
| InChIKey | JBUNYUYZMRXEEP-UHFFFAOYNA-N |
| Mol Weight | 511.8 g/mol |
| Molecular Formula | C30H57NO5 |
| Exact Mass | 511.423674 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8m2sCwR5w3v |
|---|---|
| Name | NAGly 10:0/18:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 511.423673934 u |
| Formula | C30H57NO5 |
| InChI | InChI=1S/C30H57NO5/c1-3-5-7-9-11-14-18-22-27(36-30(35)25-21-17-12-10-8-6-4-2)23-19-15-13-16-20-24-28(32)31-26-29(33)34/h27H,3-26H2,1-2H3,(H,31,32)(H,33,34) |
| InChIKey | JBUNYUYZMRXEEP-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+NH4]+ |
| SMILES | OC(=O)CN%20.CCCCCCCCCC%10CCCCCCCC(=O)%20.CCCCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |