| SpectraBase Spectrum ID |
6F1DNDMF1i1 |
| Name |
PI O-18:5_12:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
758.437014583 u |
| Formula |
C39H67O12P |
| InChI |
InChI=1S/C39H67O12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-48-30-32(50-33(40)28-26-24-22-20-12-10-8-6-4-2)31-49-52(46,47)51-39-37(44)35(42)34(41)36(43)38(39)45/h5,7,11,13,15-16,18-19,23,25,32,34-39,41-45H,3-4,6,8-10,12,14,17,20-22,24,26-31H2,1-2H3,(H,46,47)/b7-5-,13-11-,16-15-,19-18-,25-23- |
| InChIKey |
USENAEMIEZJOCJ-FKBCMGSONA-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 |
CCCCCCCCCCCC(=O)OC(COCC\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 |
