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PI-Cer 16:3;2O/19:1;O
SpectraBase Compound ID CQFnnes35kc
InChI InChI=1S/C41H74NO12P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-32(43)30-35(45)42-33(34(44)29-27-25-23-21-18-14-12-10-8-6-4-2)31-53-55(51,52)54-41-39(49)37(47)36(46)38(48)40(41)50/h8,10,17-19,21,27,29,32-34,36-41,43-44,46-50H,3-7,9,11-16,20,22-26,28,30-31H2,1-2H3,(H,42,45)(H,51,52)/b10-8+,19-17-,21-18+,29-27+
InChIKey ISSHWRUBKMBYRF-PQHHGCFWNA-N
Mol Weight 804.0 g/mol
Molecular Formula C41H74NO12P
Exact Mass 803.494864 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID BgSeJ8omiWm
Name PI-Cer 16:3;2O/19:1;O
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 803.494863813 u
Formula C41H74NO12P
InChI InChI=1S/C41H74NO12P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-32(43)30-35(45)42-33(34(44)29-27-25-23-21-18-14-12-10-8-6-4-2)31-53-55(51,52)54-41-39(49)37(47)36(46)38(48)40(41)50/h8,10,17-19,21,27,29,32-34,36-41,43-44,46-50H,3-7,9,11-16,20,22-26,28,30-31H2,1-2H3,(H,42,45)(H,51,52)/b10-8+,19-17-,21-18+,29-27+
InChIKey ISSHWRUBKMBYRF-PQHHGCFWNA-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 CCCCCCCCC\C=C/CCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES