| SpectraBase Spectrum ID |
ATnbmURamIC |
| Name |
PI 18:1_19:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
876.572779782 u |
| Formula |
C46H85O13P |
| InChI |
InChI=1S/C46H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18-21,38,41-46,49-53H,3-17,22-37H2,1-2H3,(H,54,55)/b20-18-,21-19- |
| InChIKey |
YBXIEGKKDOOBLU-AUYXYSRINA-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)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)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 |
