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PS 13:1_13:1
SpectraBase Compound ID Hw2cg2MggiI
InChI InChI=1S/C32H58NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-30(34)40-25-28(26-41-44(38,39)42-27-29(33)32(36)37)43-31(35)24-22-20-18-16-14-12-10-8-6-4-2/h7-10,28-29H,3-6,11-27,33H2,1-2H3,(H,36,37)(H,38,39)/b9-7-,10-8-
InChIKey VWWHGPCVUTWZBX-XOHWUJONNA-N
Mol Weight 647.8 g/mol
Molecular Formula C32H58NO10P
Exact Mass 647.379834 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID HpSExFvXtYn
Name PS 13:1_13:1
Classification Glycerophospholipids [GP]
Comments Phosphatidylserine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 647.379834060 u
Formula C32H58NO10P
InChI InChI=1S/C32H58NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-30(34)40-25-28(26-41-44(38,39)42-27-29(33)32(36)37)43-31(35)24-22-20-18-16-14-12-10-8-6-4-2/h7-10,28-29H,3-6,11-27,33H2,1-2H3,(H,36,37)(H,38,39)/b9-7-,10-8-
InChIKey VWWHGPCVUTWZBX-XOHWUJONNA-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 CCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCC\C=C/CCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES