| SpectraBase Spectrum ID |
L9t1uNoFwEL |
| Name |
PI 3:0_16:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
626.306728687 u |
| Formula |
C28H51O13P |
| InChI |
InChI=1S/C28H51O13P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(30)40-20(18-38-21(29)4-2)19-39-42(36,37)41-28-26(34)24(32)23(31)25(33)27(28)35/h9-10,20,23-28,31-35H,3-8,11-19H2,1-2H3,(H,36,37)/b10-9- |
| InChIKey |
YWJVCXIPIIIIID-KTKRTIGZNA-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/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 |
