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PI 18:0_20:5
SpectraBase Compound ID FSiAaw3TKsO
InChI InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,39,42-47,50-54H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,24-22-,30-28-
InChIKey SUYDNPBYMBTSMM-GLWDABGQNA-N
Mol Weight 885.1 g/mol
Molecular Formula C47H81O13P
Exact Mass 884.54148 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 4z82NwrTpxS
Name PI 18:0_20:5
Classification Glycerophospholipids [GP]
Comments Phosphatidylinositol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 884.541479653 u
Formula C47H81O13P
InChI InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,39,42-47,50-54H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,24-22-,30-28-
InChIKey SUYDNPBYMBTSMM-GLWDABGQNA-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 CCCCCCCCCCCCCCCCCC(=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