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PI O-17:1_19:0
SpectraBase Compound ID Aof1Q0jIYy5
InChI InChI=1S/C45H87O12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(46)56-38(37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51)36-54-35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h16,18,38,40-45,47-51H,3-15,17,19-37H2,1-2H3,(H,52,53)/b18-16-
InChIKey ZUTQWKFALKZQTH-VLGSPTGONA-N
Mol Weight 851.2 g/mol
Molecular Formula C45H87O12P
Exact Mass 850.593515 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 79rfTZJheZ4
Name PI O-17:1_19:0
Classification Glycerophospholipids [GP]
Comments Ether-linked phosphatidylinositol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 850.593515227 u
Formula C45H87O12P
InChI InChI=1S/C45H87O12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(46)56-38(37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51)36-54-35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h16,18,38,40-45,47-51H,3-15,17,19-37H2,1-2H3,(H,52,53)/b18-16-
InChIKey ZUTQWKFALKZQTH-VLGSPTGONA-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 CCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCCCCC)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES