| SpectraBase Spectrum ID |
DKt1TeOE2xq |
| Name |
PI 47:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1010.682330233 u |
| Formula |
C56H99O13P |
| InChI |
InChI=1S/C56H99O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-44-49(57)66-46-48(47-67-70(64,65)69-56-54(62)52(60)51(59)53(61)55(56)63)68-50(58)45-43-41-39-37-35-33-31-28-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,31,33,37,39,48,51-56,59-63H,3-5,7,9-11,13,15-17,19,21-30,32,34-36,38,40-47H2,1-2H3,(H,64,65)/b8-6-,14-12-,20-18-,33-31-,39-37- |
| InChIKey |
RQQBCPOELIFYLZ-RJEVDAELNA-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+NH4]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
