| SpectraBase Compound ID | eKrcIyXrzV |
|---|---|
| InChI | InChI=1S/C62H105O11P/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-62(66)73-59(55-69-60(64)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2)57-71-74(67,68)70-56-58(54-63)72-61(65)52-49-46-43-40-37-33-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27,29-30,33,37,43,46,58-59,63H,4-6,8,11,13-15,17,20,22-24,26,28,31-32,34-36,38-42,44-45,47-57H2,1-3H3,(H,67,68)/b10-7-,12-9-,19-16-,21-18-,27-25-,30-29-,37-33-,46-43- |
| InChIKey | PTVYPVOMMYCWJX-KQZNSKMUNA-N |
| Mol Weight | 1057.5 g/mol |
| Molecular Formula | C62H105O11P |
| Exact Mass | 1056.739451 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4ZXZfkbB874 |
|---|---|
| Name | HBMP 16:4_22:4_18:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Hemibismonoacylglycerophosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1056.739451188 u |
| Formula | C62H105O11P |
| InChI | InChI=1S/C62H105O11P/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-62(66)73-59(55-69-60(64)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2)57-71-74(67,68)70-56-58(54-63)72-61(65)52-49-46-43-40-37-33-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27,29-30,33,37,43,46,58-59,63H,4-6,8,11,13-15,17,20,22-24,26,28,31-32,34-36,38-42,44-45,47-57H2,1-3H3,(H,67,68)/b10-7-,12-9-,19-16-,21-18-,27-25-,30-29-,37-33-,46-43- |
| InChIKey | PTVYPVOMMYCWJX-KQZNSKMUNA-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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\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 |