| SpectraBase Compound ID | L4RALjXAu0P |
|---|---|
| InChI | InChI=1S/C34H63O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)40-6-3)30-39-33(35)28-26-24-22-20-18-16-14-12-10-8-5-2/h12-15,32H,4-11,16-31H2,1-3H3,(H,37,38)/b14-12-,15-13- |
| InChIKey | HRVVUNCLCJQRGI-DZDAAMPGNA-N |
| Mol Weight | 630.8 g/mol |
| Molecular Formula | C34H63O8P |
| Exact Mass | 630.426056 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JbIFqZ1u31T |
|---|---|
| Name | PEtOH 14:1_15:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 630.426055979 u |
| Formula | C34H63O8P |
| InChI | InChI=1S/C34H63O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)40-6-3)30-39-33(35)28-26-24-22-20-18-16-14-12-10-8-5-2/h12-15,32H,4-11,16-31H2,1-3H3,(H,37,38)/b14-12-,15-13- |
| InChIKey | HRVVUNCLCJQRGI-DZDAAMPGNA-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 | CCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCC)COP(O)(=O)OCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |