| SpectraBase Spectrum ID |
EurmySB0cIv |
| Name |
PI 16:0_18:1;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
868.531308891 u |
| Formula |
C43H81O15P |
| InChI |
InChI=1S/C43H81O15P/c1-3-5-7-8-9-10-11-12-13-14-18-21-25-29-36(46)55-31-33(32-56-59(53,54)58-43-41(51)39(49)38(48)40(50)42(43)52)57-37(47)30-26-22-19-16-15-17-20-24-28-35(45)34(44)27-23-6-4-2/h20,24,33-35,38-45,48-52H,3-19,21-23,25-32H2,1-2H3,(H,53,54)/b24-20- |
| InChIKey |
DEABKMVAMMBHMV-GFMRDNFCNA-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 |
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CC(O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
