| SpectraBase Spectrum ID |
Ao2s3rSk4Mb |
| Name |
PI 36:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
858.525829589 u |
| Formula |
C45H79O13P |
| InChI |
InChI=1S/C45H79O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39(47)57-37(35-55-38(46)33-31-29-27-10-8-6-4-2)36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52/h5,7,11-12,14-15,17-18,37,40-45,48-52H,3-4,6,8-10,13,16,19-36H2,1-2H3,(H,53,54)/b7-5-,12-11-,15-14-,18-17- |
| InChIKey |
XBRXODRRBPUJTR-XWVIRPHINA-N |
| Ion Polarity |
P |
| 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+NH4]+ |
| SMILES |
CCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
