| SpectraBase Spectrum ID |
EmmkDOu7B4x |
| Name |
PMeOH 19:2_18:3 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
722.488656236 u |
| Formula |
C41H71O8P |
| InChI |
InChI=1S/C41H71O8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46-3)49-41(43)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h7,9,13-16,19-22,39H,4-6,8,10-12,17-18,23-38H2,1-3H3,(H,44,45)/b9-7-,15-13-,16-14-,21-19-,22-20- |
| InChIKey |
YLCCBAVPCCLPIX-PLCAWLAJNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
