| SpectraBase Spectrum ID |
GyUpTv92AHg |
| Name |
PMeOH 25:0_18:2 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
812.629506816 u |
| Formula |
C47H89O8P |
| InChI |
InChI=1S/C47H89O8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52-3)55-47(49)42-40-38-36-34-32-30-27-19-17-15-13-11-9-7-5-2/h13,15,19,27,45H,4-12,14,16-18,20-26,28-44H2,1-3H3,(H,50,51)/b15-13-,27-19- |
| InChIKey |
URLRVXTWRMHBEI-RFDFIZMRNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCC(=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 |
