| SpectraBase Spectrum ID |
IrACrBhpr1B |
| Name |
PI 19:1_24:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
958.651030104 u |
| Formula |
C52H95O13P |
| InChI |
InChI=1S/C52H95O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-46(54)64-44(43-63-66(60,61)65-52-50(58)48(56)47(55)49(57)51(52)59)42-62-45(53)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h15,17,20-22,26,44,47-52,55-59H,3-14,16,18-19,23-25,27-43H2,1-2H3,(H,60,61)/b17-15-,22-21-,26-20- |
| InChIKey |
WTFSYRVEPXEWJD-UMSYBWOCNA-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\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
