| SpectraBase Spectrum ID |
E1sXqykkTH |
| Name |
PMeOH 14:1_17:2 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
642.426055979 u |
| Formula |
C35H63O8P |
| InChI |
InChI=1S/C35H63O8P/c1-4-6-8-10-12-14-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40-3)31-41-34(36)29-27-25-23-21-19-15-13-11-9-7-5-2/h10-13,16-17,33H,4-9,14-15,18-32H2,1-3H3,(H,38,39)/b12-10-,13-11-,17-16- |
| InChIKey |
CYSNQHDFTLLUQJ-AWDDGWGJNA-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 |
CCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
