| SpectraBase Compound ID | 7ysZWSuXVfg |
|---|---|
| InChI | InChI=1S/C33H63O8P/c1-4-7-9-11-13-15-16-17-18-20-22-24-26-28-33(35)41-31(30-40-42(36,37)39-6-3)29-38-32(34)27-25-23-21-19-14-12-10-8-5-2/h15-16,31H,4-14,17-30H2,1-3H3,(H,36,37)/b16-15- |
| InChIKey | ISIADNCFHHICMV-NXVVXOECNA-N |
| Mol Weight | 618.8 g/mol |
| Molecular Formula | C33H63O8P |
| Exact Mass | 618.426056 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6FZfsi8Z2KD |
|---|---|
| Name | PEtOH 12:0_16:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 618.426055979 u |
| Formula | C33H63O8P |
| InChI | InChI=1S/C33H63O8P/c1-4-7-9-11-13-15-16-17-18-20-22-24-26-28-33(35)41-31(30-40-42(36,37)39-6-3)29-38-32(34)27-25-23-21-19-14-12-10-8-5-2/h15-16,31H,4-14,17-30H2,1-3H3,(H,36,37)/b16-15- |
| InChIKey | ISIADNCFHHICMV-NXVVXOECNA-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/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |