For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.
PI O-22:3_14:0
SpectraBase Compound ID K5iB6f6SaRN
InChI InChI=1S/C45H83O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-54-36-38(56-39(46)34-32-30-28-26-24-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h11,13,16-17,19-20,38,40-45,47-51H,3-10,12,14-15,18,21-37H2,1-2H3,(H,52,53)/b13-11-,17-16-,20-19-
InChIKey IIOPKUNQMHVJTQ-NKTIKPMXNA-N
Mol Weight 847.1 g/mol
Molecular Formula C45H83O12P
Exact Mass 846.562215 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID HMMhw2SgZJa
Name PI O-22:3_14:0
Classification Glycerophospholipids [GP]
Comments Ether-linked phosphatidylinositol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 846.562215099 u
Formula C45H83O12P
InChI InChI=1S/C45H83O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-54-36-38(56-39(46)34-32-30-28-26-24-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h11,13,16-17,19-20,38,40-45,47-51H,3-10,12,14-15,18,21-37H2,1-2H3,(H,52,53)/b13-11-,17-16-,20-19-
InChIKey IIOPKUNQMHVJTQ-NKTIKPMXNA-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 CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)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