| SpectraBase Spectrum ID |
3TZz0aoqdD6 |
| Name |
PI 13:1_19:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
804.478879396 u |
| Formula |
C41H73O13P |
| InChI |
InChI=1S/C41H73O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-21-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h8,10,13,15,17-18,33,36-41,44-48H,3-7,9,11-12,14,16,19-32H2,1-2H3,(H,49,50)/b10-8-,15-13-,18-17- |
| InChIKey |
DOSRSUNYZYDEKX-GJGATDSHNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCC)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
