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PMeOH 25:0_20:5

View entire compound with spectra: 2 MS (LC)

PMeOH 25:0_20:5
SpectraBase Compound ID Hf2f7POFpjv
InChI InChI=1S/C49H87O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54-3)57-49(51)44-42-40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21,30,32,36,38,47H,4-6,8,10-12,14,16-18,20,22-29,31,33-35,37,39-46H2,1-3H3,(H,52,53)/b9-7-,15-13-,21-19-,32-30-,38-36-
InChIKey BPMDIBPSLFIZFP-VDLIDOGWNA-N
Mol Weight 835.2 g/mol
Molecular Formula C49H87O8P
Exact Mass 834.613857 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID KAVUjSVfeu1
Name PMeOH 25:0_20:5
Comments Phosphatidylmethanol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 834.613856751 u
Formula C49H87O8P
InChI InChI=1S/C49H87O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54-3)57-49(51)44-42-40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21,30,32,36,38,47H,4-6,8,10-12,14,16-18,20,22-29,31,33-35,37,39-46H2,1-3H3,(H,52,53)/b9-7-,15-13-,21-19-,32-30-,38-36-
InChIKey BPMDIBPSLFIZFP-VDLIDOGWNA-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 CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC)OC(=O)CCC\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