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PI O-23:0_18:4
SpectraBase Compound ID Ll3hLyJoMWO
InChI InChI=1S/C50H91O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-59-41-43(42-60-63(57,58)62-50-48(55)46(53)45(52)47(54)49(50)56)61-44(51)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,29,31,43,45-50,52-56H,3-5,7,9-11,13,15-17,19-24,26-28,30,32-42H2,1-2H3,(H,57,58)/b8-6-,14-12-,25-18-,31-29-
InChIKey NLDIZQZHZBIYDW-JEJHIXFUNA-N
Mol Weight 915.2 g/mol
Molecular Formula C50H91O12P
Exact Mass 914.624815 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 1ZBYVAxJwqB
Name PI O-23:0_18:4
Classification Glycerophospholipids [GP]
Comments Ether-linked phosphatidylinositol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 914.624815356 u
Formula C50H91O12P
InChI InChI=1S/C50H91O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-59-41-43(42-60-63(57,58)62-50-48(55)46(53)45(52)47(54)49(50)56)61-44(51)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,29,31,43,45-50,52-56H,3-5,7,9-11,13,15-17,19-24,26-28,30,32-42H2,1-2H3,(H,57,58)/b8-6-,14-12-,25-18-,31-29-
InChIKey NLDIZQZHZBIYDW-JEJHIXFUNA-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 CCCCCCCCCCCCCCCCCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC\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