| SpectraBase Spectrum ID |
D4VQu14Ko9B |
| Name |
PI 9:0_22:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
790.463229331 u |
| Formula |
C40H71O13P |
| InChI |
InChI=1S/C40H71O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h11-12,14-15,17-18,32,35-40,43-47H,3-10,13,16,19-31H2,1-2H3,(H,48,49)/b12-11-,15-14-,18-17- |
| InChIKey |
JUOIFAIKRFNWFA-IHDWIWDKNA-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 |
CCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
