| SpectraBase Spectrum ID |
DaxaBBBlqMw |
| Name |
PI 3:0_13:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
584.259778494 u |
| Formula |
C25H45O13P |
| InChI |
InChI=1S/C25H45O13P/c1-3-5-6-7-8-9-10-11-12-13-14-19(27)37-17(15-35-18(26)4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h6-7,17,20-25,28-32H,3-5,8-16H2,1-2H3,(H,33,34)/b7-6- |
| InChIKey |
QZLOGUCKYDHZCP-SREVYHEPNA-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 |
CCC\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 |
