| SpectraBase Spectrum ID |
lYAnz3J53x |
| Name |
PI 8:0_13:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
654.338028816 u |
| Formula |
C30H55O13P |
| InChI |
InChI=1S/C30H55O13P/c1-3-5-7-9-10-11-12-13-15-17-19-24(32)42-22(20-40-23(31)18-16-14-8-6-4-2)21-41-44(38,39)43-30-28(36)26(34)25(33)27(35)29(30)37/h7,9,22,25-30,33-37H,3-6,8,10-21H2,1-2H3,(H,38,39)/b9-7- |
| InChIKey |
ZQHZEHBAHNWDMU-CLFYSBASNA-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 |
CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
