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PE 18:1_44:1
SpectraBase Compound ID Ia3oUNfXxQ2
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
Mol Weight 1108.7 g/mol
Molecular Formula C67H130NO8P
Exact Mass 1107.953407 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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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