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PC O-18:3_7:0
SpectraBase Compound ID Bd7gW1m66mF
InChI InChI=1S/C33H62NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-28-38-30-32(41-33(35)26-24-11-9-7-2)31-40-42(36,37)39-29-27-34(3,4)5/h8,10,13-14,16-17,32H,6-7,9,11-12,15,18-31H2,1-5H3/b10-8-,14-13-,17-16-
InChIKey OLSOXIZAOSLTOX-GHDFHXOTNA-N
Mol Weight 615.8 g/mol
Molecular Formula C33H62NO7P
Exact Mass 615.42639 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 7kv8OyyAbCe
Name PC O-18:3_7:0
Classification Glycerophospholipids [GP]
Comments Ether-linked phosphatidylcholine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 615.426390331 u
Formula C33H62NO7P
InChI InChI=1S/C33H62NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-28-38-30-32(41-33(35)26-24-11-9-7-2)31-40-42(36,37)39-29-27-34(3,4)5/h8,10,13-14,16-17,32H,6-7,9,11-12,15,18-31H2,1-5H3/b10-8-,14-13-,17-16-
InChIKey OLSOXIZAOSLTOX-GHDFHXOTNA-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+HCOO]-
SMILES CCCCCCC(=O)OC(COCCCCCCCC\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES