| SpectraBase Compound ID | H3lQzZrOiao |
|---|---|
| InChI | InChI=1S/C49H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(52)50-46(49(54)55)44-60-61(56,57)59-43-45(51)42-58-48(53)41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,27-28,32,34,45-46,51H,3-4,6,8-10,12,14-16,18,20,23,26,29-31,33,35-44H2,1-2H3,(H,50,52)(H,54,55)(H,56,57)/b7-5-,13-11-,19-17-,22-21-,25-24-,28-27-,34-32- |
| InChIKey | RQGCHTHRHYWXQX-QDDPZCMDNA-N |
| Mol Weight | 876.2 g/mol |
| Molecular Formula | C49H82NO10P |
| Exact Mass | 875.567635 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Djp6f4ojiBR |
|---|---|
| Name | LNAPS 17:0/N-26:7 |
| Classification | Glycerophosphoserines [GP03] |
| Comments | N-acyl-lysophosphatidylserine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 875.567634832 u |
| Formula | C49H82NO10P |
| InChI | InChI=1S/C49H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(52)50-46(49(54)55)44-60-61(56,57)59-43-45(51)42-58-48(53)41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,27-28,32,34,45-46,51H,3-4,6,8-10,12,14-16,18,20,23,26,29-31,33,35-44H2,1-2H3,(H,50,52)(H,54,55)(H,56,57)/b7-5-,13-11-,19-17-,22-21-,25-24-,28-27-,34-32- |
| InChIKey | RQGCHTHRHYWXQX-QDDPZCMDNA-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 | CCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |