| SpectraBase Spectrum ID |
I7FeIdRyMNG |
| Name |
PI O-26:6_21:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
990.656115485 u |
| Formula |
C56H95O12P |
| InChI |
InChI=1S/C56H95O12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-65-47-49(48-66-69(63,64)68-56-54(61)52(59)51(58)53(60)55(56)62)67-50(57)45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,26-27,30,32,49,51-56,58-62H,3-4,6,8-10,12,15,18,21,25,28-29,31,33-48H2,1-2H3,(H,63,64)/b7-5-,13-11-,16-14-,19-17-,22-20-,24-23-,27-26-,32-30- |
| InChIKey |
ZXRFXZKDPXAXAV-IFTWPHCVNA-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/C\C=C/CCCCCCCCCC(=O)OC(COCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/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 |
