SpectraBase Spectrum ID |
2fmDWCx48gE |
Name |
PE 18:1_44:1 |
Classification |
Glycerophospholipids [GP] |
Comments |
Phosphatidylethanolamine |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
1107.953407140 u |
Formula |
C67H130NO8P |
InChI |
InChI=1S/C67H130NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-67(70)76-65(64-75-77(71,72)74-62-61-68)63-73-66(69)59-57-55-53-51-49-47-45-18-16-14-12-10-8-6-4-2/h18,20-21,45,65H,3-17,19,22-44,46-64,68H2,1-2H3,(H,71,72)/b21-20-,45-18- |
InChIKey |
OPAXAAAUBMDMFQ-SIOUPSANNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCCN |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |