| SpectraBase Spectrum ID |
8Qhr2A1JCOK |
| Name |
PMeOH 16:3_18:4 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
676.410405914 u |
| Formula |
C38H61O8P |
| InChI |
InChI=1S/C38H61O8P/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43-3)34-44-37(39)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h6-9,12-15,18-20,22-23,25,36H,4-5,10-11,16-17,21,24,26-35H2,1-3H3,(H,41,42)/b8-6-,9-7-,14-12-,15-13-,19-18-,22-20-,25-23- |
| InChIKey |
CEELHDWVQZMYCL-ZMOKJSDFNA-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 |
CC\C=C/C\C=C/C\C=C/CCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCCC\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 |
