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PE 30:5_42:12
SpectraBase Compound ID FLC3NgRZxtk
InChI InChI=1S/C77H120NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-77(80)86-75(74-85-87(81,82)84-72-71-78)73-83-76(79)69-67-65-63-61-59-57-55-53-51-49-47-45-43-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-31,33-34,36-37,39-40,42-44,48,50,54,56,60,62,75H,3-4,9-10,15-16,21-22,27-28,32,35,38,41,45-47,49,51-53,55,57-59,61,63-74,78H2,1-2H3,(H,81,82)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,34-33-,37-36-,40-39-,43-30-,44-42-,50-48-,56-54-,62-60-
InChIKey UMDMXOXUYQBRPJ-RICNMOGFNA-N
Mol Weight 1218.8 g/mol
Molecular Formula C77H120NO8P
Exact Mass 1217.875157 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID H7vNOSTDs8x
Name PE 30:5_42:12
Classification Glycerophospholipids [GP]
Comments Phosphatidylethanolamine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1217.875156818 u
Formula C77H120NO8P
InChI InChI=1S/C77H120NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-77(80)86-75(74-85-87(81,82)84-72-71-78)73-83-76(79)69-67-65-63-61-59-57-55-53-51-49-47-45-43-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-31,33-34,36-37,39-40,42-44,48,50,54,56,60,62,75H,3-4,9-10,15-16,21-22,27-28,32,35,38,41,45-47,49,51-53,55,57-59,61,63-74,78H2,1-2H3,(H,81,82)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,34-33-,37-36-,40-39-,43-30-,44-42-,50-48-,56-54-,62-60-
InChIKey UMDMXOXUYQBRPJ-RICNMOGFNA-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 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\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