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PE 21:1_32:7
SpectraBase Compound ID 4qpWZkY8eJv
InChI InChI=1S/C58H100NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-58(61)67-56(55-66-68(62,63)65-53-52-59)54-64-57(60)50-48-46-44-42-40-38-36-34-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,29-30,32-33,56H,3-4,6,8-10,12,14-16,18,21,25,28,31,34-55,59H2,1-2H3,(H,62,63)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,30-29-,33-32-
InChIKey MKBXRXICZZZLAG-FHEKHASVNA-N
Mol Weight 970.4 g/mol
Molecular Formula C58H100NO8P
Exact Mass 969.718656 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID ETdzf3bJBok
Name PE 21:1_32:7
Classification Glycerophospholipids [GP]
Comments Phosphatidylethanolamine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 969.718656174 u
Formula C58H100NO8P
InChI InChI=1S/C58H100NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-58(61)67-56(55-66-68(62,63)65-53-52-59)54-64-57(60)50-48-46-44-42-40-38-36-34-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,29-30,32-33,56H,3-4,6,8-10,12,14-16,18,21,25,28,31,34-55,59H2,1-2H3,(H,62,63)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,30-29-,33-32-
InChIKey MKBXRXICZZZLAG-FHEKHASVNA-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 CCCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\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