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PE 13:1_22:5

View entire compound with spectra: 2 MS (LC)

PE 13:1_22:5
SpectraBase Compound ID 7GBtC0Xh7vs
InChI InChI=1S/C40H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,22-23,38H,3-4,6,9,12,14-15,18,21,24-37,41H2,1-2H3,(H,44,45)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-
InChIKey ZQPZDHXZWAYEAC-QPMKVPOANA-N
Mol Weight 722.0 g/mol
Molecular Formula C40H68NO8P
Exact Mass 721.468255 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID KjCgyLTMmAi
Name PE 13:1_22:5
Classification Glycerophospholipids [GP]
Comments Phosphatidylethanolamine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 721.468255144 u
Formula C40H68NO8P
InChI InChI=1S/C40H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,22-23,38H,3-4,6,9,12,14-15,18,21,24-37,41H2,1-2H3,(H,44,45)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-
InChIKey ZQPZDHXZWAYEAC-QPMKVPOANA-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+H]+
SMILES CCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES