| SpectraBase Compound ID | ABFK1vQp2OT |
|---|---|
| InChI | InChI=1S/C38H75O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,41,42,43) |
| InChIKey | VCSUTPMDJQGQHO-UHFFFAOYNA-N |
| Mol Weight | 691.0 g/mol |
| Molecular Formula | C38H75O8P |
| Exact Mass | 690.519956 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Dh4hVxOiztO |
|---|---|
| Name | PA 13:0_22:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidic acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 690.519956365 u |
| Formula | C38H75O8P |
| InChI | InChI=1S/C38H75O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,41,42,43) |
| InChIKey | VCSUTPMDJQGQHO-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(O)(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |