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PI 15:0_20:5
SpectraBase Compound ID 5BdhpxmhMN6
InChI InChI=1S/C44H75O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(46)56-36(34-54-37(45)32-30-28-26-24-22-16-14-12-10-8-6-4-2)35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51/h5,7,11,13,17-18,20-21,25,27,36,39-44,47-51H,3-4,6,8-10,12,14-16,19,22-24,26,28-35H2,1-2H3,(H,52,53)/b7-5-,13-11-,18-17-,21-20-,27-25-
InChIKey ZXUXLWDNEVEFAO-PARIFVSLNA-N
Mol Weight 843.0 g/mol
Molecular Formula C44H75O13P
Exact Mass 842.494529 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID B1nISRldoeP
Name PI 15:0_20:5
Classification Glycerophospholipids [GP]
Comments Phosphatidylinositol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 842.494529460 u
Formula C44H75O13P
InChI InChI=1S/C44H75O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(46)56-36(34-54-37(45)32-30-28-26-24-22-16-14-12-10-8-6-4-2)35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51/h5,7,11,13,17-18,20-21,25,27,36,39-44,47-51H,3-4,6,8-10,12,14-16,19,22-24,26,28-35H2,1-2H3,(H,52,53)/b7-5-,13-11-,18-17-,21-20-,27-25-
InChIKey ZXUXLWDNEVEFAO-PARIFVSLNA-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 CCCCCCCCCCCCCCC(=O)OCC(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/CC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES