PI 41:8

SpectraBase Compound ID	9Mqmx43n8wV
InChI	InChI=1S/C50H81O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(52)62-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)40-60-43(51)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27,29,33,35,42,45-50,53-57H,3-4,6,8-10,12,15,18,21,25-26,28,30-32,34,36-41H2,1-2H3,(H,58,59)/b7-5-,13-11-,16-14-,19-17-,23-22-,24-20-,29-27-,35-33-
InChIKey	PORVMERQTVRUFR-CMHXADBNNA-N Google Search
Mol Weight	921.2 g/mol
Molecular Formula	C50H81O13P
Exact Mass	920.54148 g/mol

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SpectraBase Spectrum ID	GI3BlZyhkWV
Name	PI 41:8
Classification	Glycerophospholipids [GP]
Comments	Phosphatidylinositol
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	920.541479653 u
Formula	C50H81O13P
InChI	InChI=1S/C50H81O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(52)62-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)40-60-43(51)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27,29,33,35,42,45-50,53-57H,3-4,6,8-10,12,15,18,21,25-26,28,30-32,34,36-41H2,1-2H3,(H,58,59)/b7-5-,13-11-,16-14-,19-17-,23-22-,24-20-,29-27-,35-33-
InChIKey	PORVMERQTVRUFR-CMHXADBNNA-N
Ion Polarity	P
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+NH4]+
SMILES	CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\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