| SpectraBase Compound ID | 9H4RIigoJxJ |
|---|---|
| InChI | InChI=1S/C22H46NO7P/c1-3-5-7-8-9-10-11-12-13-14-17-27-19-21(30-22(24)15-6-4-2)20-29-31(25,26)28-18-16-23/h21H,3-20,23H2,1-2H3,(H,25,26) |
| InChIKey | GQDTWWKRQSFULG-UHFFFAOYNA-N |
| Mol Weight | 467.6 g/mol |
| Molecular Formula | C22H46NO7P |
| Exact Mass | 467.30119 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LUP4Be1UMi1 |
|---|---|
| Name | PE O-12:0_5:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Ether-linked phosphatidylethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 467.301189816 u |
| Formula | C22H46NO7P |
| InChI | InChI=1S/C22H46NO7P/c1-3-5-7-8-9-10-11-12-13-14-17-27-19-21(30-22(24)15-6-4-2)20-29-31(25,26)28-18-16-23/h21H,3-20,23H2,1-2H3,(H,25,26) |
| InChIKey | GQDTWWKRQSFULG-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 | CCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |