| SpectraBase Spectrum ID |
3WIgclPE0Ei |
| Name |
PMeOH 17:1_18:5 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
692.441706043 u |
| Formula |
C39H65O8P |
| InChI |
InChI=1S/C39H65O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44-3)35-45-38(40)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6,8,12,14,17-20,24,26,30,32,37H,4-5,7,9-11,13,15-16,21-23,25,27-29,31,33-36H2,1-3H3,(H,42,43)/b8-6-,14-12-,19-17-,20-18-,26-24-,32-30- |
| InChIKey |
DUWMELWRTCFLHL-JWDMGFPINA-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 |
CCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)C\C=C/C\C=C/C\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 |
