| SpectraBase Compound ID | 5V1goXEDPJC |
|---|---|
| InChI | InChI=1S/C55H93O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(56)65-45-47(46-66-69(63,64)68-55-53(61)51(59)50(58)52(60)54(55)62)67-49(57)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,25,28,32,34,38,40,47,50-55,58-62H,3-5,7,9-11,13,15-17,19,22,24,26-27,29-31,33,35-37,39,41-46H2,1-2H3,(H,63,64)/b8-6-,14-12-,20-18-,23-21-,28-25-,34-32-,40-38- |
| InChIKey | URQYVHJRNLBTIE-OKQZDLOCNA-N |
| Mol Weight | 993.3 g/mol |
| Molecular Formula | C55H93O13P |
| Exact Mass | 992.63538 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AX7tAYQH3fL |
|---|---|
| Name | PI 24:1_22:6 |
| Classification | Glycerophospholipids [GP] |
| Comments | Phosphatidylinositol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 992.635380040 u |
| Formula | C55H93O13P |
| InChI | InChI=1S/C55H93O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(56)65-45-47(46-66-69(63,64)68-55-53(61)51(59)50(58)52(60)54(55)62)67-49(57)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,25,28,32,34,38,40,47,50-55,58-62H,3-5,7,9-11,13,15-17,19,22,24,26-27,29-31,33,35-37,39,41-46H2,1-2H3,(H,63,64)/b8-6-,14-12-,20-18-,23-21-,28-25-,34-32-,40-38- |
| InChIKey | URQYVHJRNLBTIE-OKQZDLOCNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/C\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 |