| SpectraBase Spectrum ID |
9tt7ZGBw0SU |
| Name |
PI O-18:3_19:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
856.546565034 u |
| Formula |
C46H81O12P |
| InChI |
InChI=1S/C46H81O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(47)57-39(38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52)37-55-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-21,39,41-46,48-52H,3-5,7,9-11,16-17,22-38H2,1-2H3,(H,53,54)/b8-6-,14-12-,15-13-,20-18-,21-19- |
| InChIKey |
KBAUBMHCZGEQKZ-BLKLUFERNA-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/CCCCCCCC(=O)OC(COCCCCCCCC\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 |
