| SpectraBase Compound ID | IqAT9Rl4rT |
|---|---|
| InChI | InChI=1S/C45H79NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-43(50)51-36-28-30-44(3)35(32-36)23-24-37-39-26-25-38(45(39,4)31-29-40(37)44)34(2)22-27-41(47)46-33-42(48)49/h34-40H,5-33H2,1-4H3,(H,46,47)(H,48,49) |
| InChIKey | OILPYJORCHOSNH-UHFFFAOYNA-N |
| Mol Weight | 714.1 g/mol |
| Molecular Formula | C45H79NO5 |
| Exact Mass | 713.595825 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | VHOyTAK10Y |
|---|---|
| Name | ST 24:1;O3;G/19:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 713.595824643 u |
| Formula | C45H79NO5 |
| InChI | InChI=1S/C45H79NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-43(50)51-36-28-30-44(3)35(32-36)23-24-37-39-26-25-38(45(39,4)31-29-40(37)44)34(2)22-27-41(47)46-33-42(48)49/h34-40H,5-33H2,1-4H3,(H,46,47)(H,48,49) |
| InChIKey | OILPYJORCHOSNH-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 | CCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)NCC(O)=O)C4(C)CCC23)C1 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |