| SpectraBase Compound ID | wwL2joMi8I |
|---|---|
| InChI | InChI=1S/C38H71O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43-3)46-38(40)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h16-19,36H,4-15,20-35H2,1-3H3,(H,41,42)/b18-16-,19-17- |
| InChIKey | PWABPGQSTYIGHR-YGGBKCGDNA-N |
| Mol Weight | 687.0 g/mol |
| Molecular Formula | C38H71O8P |
| Exact Mass | 686.488656 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HPotVQXCAra |
|---|---|
| Name | PMeOH 17:1_17:1 |
| Comments | Phosphatidylmethanol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 686.488656236 u |
| Formula | C38H71O8P |
| InChI | InChI=1S/C38H71O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43-3)46-38(40)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h16-19,36H,4-15,20-35H2,1-3H3,(H,41,42)/b18-16-,19-17- |
| InChIKey | PWABPGQSTYIGHR-YGGBKCGDNA-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 | CCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCCCCCC\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |