| SpectraBase Spectrum ID |
9T9HKRWpjmu |
| Name |
PI 15:0_18:1(d7) |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
829.569766810 u |
| Formula |
C42H72D7O13P |
| InChI |
InChI=1S/C42H79O13P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-20-16-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h17-18,34,37-42,45-49H,3-16,19-33H2,1-2H3,(H,50,51)/b18-17-/t34-,37?,38-,39?,40?,41?,42-/m1/s1/i1D3,3D2,5D2 |
| InChIKey |
XCKYASHMOHAUQB-OAFUKSMZNA-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 |
[C@]([H])(OC(CCCCCCC/C=C\CCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCC)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
