| SpectraBase Spectrum ID |
KalvcLbXdJ5 |
| Name |
PMeOH 16:1_17:2 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
670.457356107 u |
| Formula |
C37H67O8P |
| InChI |
InChI=1S/C37H67O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42-3)33-43-36(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h10,12,15-18,35H,4-9,11,13-14,19-34H2,1-3H3,(H,40,41)/b12-10-,17-15-,18-16- |
| InChIKey |
RHFJFKQMEOWFQT-VXSVKICMNA-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 |
CCCCCC\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 |
