| SpectraBase Spectrum ID |
KUmfedfG4sz |
| Name |
PMeOH 18:0_18:2 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
714.519956365 u |
| Formula |
C40H75O8P |
| InChI |
InChI=1S/C40H75O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45-3)48-40(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h13,15,19,21,38H,4-12,14,16-18,20,22-37H2,1-3H3,(H,43,44)/b15-13-,21-19- |
| InChIKey |
VDBVVFCAIYGKDW-RYKNKZFFNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
