| SpectraBase Compound ID | B37tTJO1quM |
|---|---|
| InChI | InChI=1S/C31H57O8P/c1-4-7-9-11-13-15-17-19-21-23-25-30(32)36-27-29(28-38-40(34,35)37-6-3)39-31(33)26-24-22-20-18-16-14-12-10-8-5-2/h9-12,29H,4-8,13-28H2,1-3H3,(H,34,35)/b11-9-,12-10- |
| InChIKey | LOALTXCLLHXQDH-HWAYABPNNA-N |
| Mol Weight | 588.8 g/mol |
| Molecular Formula | C31H57O8P |
| Exact Mass | 588.379106 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9XKpPbE2Y8 |
|---|---|
| Name | PEtOH 13:1_13:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 588.379105785 u |
| Formula | C31H57O8P |
| InChI | InChI=1S/C31H57O8P/c1-4-7-9-11-13-15-17-19-21-23-25-30(32)36-27-29(28-38-40(34,35)37-6-3)39-31(33)26-24-22-20-18-16-14-12-10-8-5-2/h9-12,29H,4-8,13-28H2,1-3H3,(H,34,35)/b11-9-,12-10- |
| InChIKey | LOALTXCLLHXQDH-HWAYABPNNA-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 | CCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |