| SpectraBase Spectrum ID |
JZMxiIxKNwR |
| Name |
PI 18:0_18:1;3O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
912.557523639 u |
| Formula |
C45H85O16P |
| InChI |
InChI=1S/C45H85O16P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-20-24-28-38(49)58-32-35(33-59-62(56,57)61-45-43(54)41(52)40(51)42(53)44(45)55)60-39(50)29-25-21-18-19-23-26-34(46)30-31-37(48)36(47)27-22-6-4-2/h30-31,34-37,40-48,51-55H,3-29,32-33H2,1-2H3,(H,56,57)/b31-30+ |
| InChIKey |
VBMZLLCXWPVECC-NVQSTNCTNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC(O)\C=C\C(O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
