| SpectraBase Spectrum ID |
HB5ctEf9Jt9 |
| Name |
PMeOH 13:1_15:1 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
602.394755850 u |
| Formula |
C32H59O8P |
| InChI |
InChI=1S/C32H59O8P/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37-3)28-38-31(33)26-24-22-20-18-15-13-11-9-7-5-2/h9,11-12,14,30H,4-8,10,13,15-29H2,1-3H3,(H,35,36)/b11-9-,14-12- |
| InChIKey |
NXROMQCNIJYHBX-YJKQCFOZNA-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 |
CCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCC)COP(O)(=O)OC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
