| SpectraBase Spectrum ID |
3IXe8a7DQ6I |
| Name |
PMeOH 22:1_26:2 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
880.692107073 u |
| Formula |
C52H97O8P |
| InChI |
InChI=1S/C52H97O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-47-52(54)60-50(49-59-61(55,56)57-3)48-58-51(53)46-44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-5-2/h16,18-19,21-22,24,50H,4-15,17,20,23,25-49H2,1-3H3,(H,55,56)/b18-16-,21-19-,24-22- |
| InChIKey |
XOAWUAVXWOJNLD-KYGSHNJINA-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 |
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
