| SpectraBase Spectrum ID |
41WBd9pecRE |
| Name |
PI 3:0_18:1 |
| 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/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(32)42-22(20-40-23(31)4-2)21-41-44(38,39)43-30-28(36)26(34)25(33)27(35)29(30)37/h11-12,22,25-30,33-37H,3-10,13-21H2,1-2H3,(H,38,39)/b12-11- |
| InChIKey |
IDWALGBEICRTBG-QXMHVHEDNA-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\C=C/CCCCCCCC(=O)OC(COC(=O)CC)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 |
