| SpectraBase Spectrum ID |
FvDWPBKigV2 |
| Name |
PMeOH 21:1_26:2 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
866.676457009 u |
| Formula |
C51H95O8P |
| InChI |
InChI=1S/C51H95O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-46-51(53)59-49(48-58-60(54,55)56-3)47-57-50(52)45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-5-2/h16,18,21-24,49H,4-15,17,19-20,25-48H2,1-3H3,(H,54,55)/b18-16-,23-21-,24-22- |
| InChIKey |
MWNLSMSOICJBDS-DTXVDQHXNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=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 |
