| SpectraBase Spectrum ID |
5B6HlRUWUU9 |
| Name |
PI 21:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
648.291078623 u |
| Formula |
C30H49O13P |
| InChI |
InChI=1S/C30H49O13P/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/h5-6,8-9,11-12,14-15,22,25-30,33-37H,3-4,7,10,13,16-21H2,1-2H3,(H,38,39)/b6-5-,9-8-,12-11-,15-14- |
| InChIKey |
UAGNHODBNUIDKY-AFSLFLIVNA-N |
| Ion Polarity |
P |
| 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+Na]+ |
| SMILES |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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 |
