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PI O-16:1_26:7
SpectraBase Compound ID BoFMGPGXvJ7
InChI InChI=1S/C51H85O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-45(52)62-44(42-60-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2)43-61-64(58,59)63-51-49(56)47(54)46(53)48(55)50(51)57/h5,7,11,13-14,16-17,19,21-22,24-25,27-28,32,34,44,46-51,53-57H,3-4,6,8-10,12,15,18,20,23,26,29-31,33,35-43H2,1-2H3,(H,58,59)/b7-5-,13-11-,16-14-,19-17-,22-21-,25-24-,28-27-,34-32-
InChIKey ZSSWYFIIMSAZQY-UIWRCFEENA-N
Mol Weight 921.2 g/mol
Molecular Formula C51H85O12P
Exact Mass 920.577865 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 4PCJMnMiBX9
Name PI O-16:1_26:7
Classification Glycerophospholipids [GP]
Comments Ether-linked phosphatidylinositol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 920.577865163 u
Formula C51H85O12P
InChI InChI=1S/C51H85O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-45(52)62-44(42-60-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2)43-61-64(58,59)63-51-49(56)47(54)46(53)48(55)50(51)57/h5,7,11,13-14,16-17,19,21-22,24-25,27-28,32,34,44,46-51,53-57H,3-4,6,8-10,12,15,18,20,23,26,29-31,33,35-43H2,1-2H3,(H,58,59)/b7-5-,13-11-,16-14-,19-17-,22-21-,25-24-,28-27-,34-32-
InChIKey ZSSWYFIIMSAZQY-UIWRCFEENA-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 CCCCCC\C=C/CCCCCCCCOCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\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