| SpectraBase Compound ID | Dw5SOmq1wLB |
|---|---|
| InChI | InChI=1S/C35H67O8P/c1-4-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)41-6-3)31-40-34(36)29-27-25-23-21-14-12-10-8-5-2/h17-18,33H,4-16,19-32H2,1-3H3,(H,38,39)/b18-17- |
| InChIKey | QBJIHALDTSGYIH-ZCXUNETKNA-N |
| Mol Weight | 646.9 g/mol |
| Molecular Formula | C35H67O8P |
| Exact Mass | 646.457356 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CX7AymlgGB |
|---|---|
| Name | PEtOH 12:0_18:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 646.457356107 u |
| Formula | C35H67O8P |
| InChI | InChI=1S/C35H67O8P/c1-4-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)41-6-3)31-40-34(36)29-27-25-23-21-14-12-10-8-5-2/h17-18,33H,4-16,19-32H2,1-3H3,(H,38,39)/b18-17- |
| InChIKey | QBJIHALDTSGYIH-ZCXUNETKNA-N |
| Ion Polarity | N |
| 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 | CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |