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

*Links on SpectraBase are not permalinks.

PI-Cer 44:0;3O

View entire compound with spectra: 1 MS (LC)

PI-Cer 44:0;3O
SpectraBase Compound ID I3BiEm3tCGp
InChI InChI=1S/C50H100NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-41(52)39-44(54)51-42(43(53)38-35-6-4-2)40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59/h41-43,45-50,52-53,55-59H,3-40H2,1-2H3,(H,51,54)(H,60,61)
InChIKey QPLAYSCYGYJEDF-UHFFFAOYNA-N
Mol Weight 938.3 g/mol
Molecular Formula C50H100NO12P
Exact Mass 937.698315 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 BK54KZNOzis
Name PI-Cer 44:0;3O
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 937.698314650 u
Formula C50H100NO12P
InChI InChI=1S/C50H100NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-41(52)39-44(54)51-42(43(53)38-35-6-4-2)40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59/h41-43,45-50,52-53,55-59H,3-40H2,1-2H3,(H,51,54)(H,60,61)
InChIKey QPLAYSCYGYJEDF-UHFFFAOYNA-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+H]+
SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES