| SpectraBase Spectrum ID |
7eY31RjR1cm |
| Name |
PMeOH 24:1_21:2 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
838.645156880 u |
| Formula |
C49H91O8P |
| InChI |
InChI=1S/C49H91O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-28-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54-3)57-49(51)44-42-40-38-36-34-32-30-27-23-21-19-17-15-13-11-9-7-5-2/h15,17,21-24,47H,4-14,16,18-20,25-46H2,1-3H3,(H,52,53)/b17-15-,23-21-,24-22- |
| InChIKey |
KLWWPTJWQPFQIE-IBEJZQOGNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
