| SpectraBase Compound ID | 7GhUI0fyBrC |
|---|---|
| InChI | InChI=1S/C32H61O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-10-8-6-4-2/h15-16,30H,3-14,17-29H2,1-2H3,(H2,35,36,37)/b16-15- |
| InChIKey | QYGZUSMPBHBQNX-NXVVXOECNA-N |
| Mol Weight | 604.8 g/mol |
| Molecular Formula | C32H61O8P |
| Exact Mass | 604.410406 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GMSjlKHbBfK |
|---|---|
| Name | PA 10:0_19:1 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 604.410405914 u |
| Formula | C32H61O8P |
| InChI | InChI=1S/C32H61O8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-10-8-6-4-2/h15-16,30H,3-14,17-29H2,1-2H3,(H2,35,36,37)/b16-15- |
| InChIKey | QYGZUSMPBHBQNX-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 | CCCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(O)(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |