| SpectraBase Spectrum ID |
6kKsDn4ACrn |
| Name |
PI 3:0_19:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
668.353678880 u |
| Formula |
C31H57O13P |
| InChI |
InChI=1S/C31H57O13P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33)43-23(21-41-24(32)4-2)22-42-45(39,40)44-31-29(37)27(35)26(34)28(36)30(31)38/h12-13,23,26-31,34-38H,3-11,14-22H2,1-2H3,(H,39,40)/b13-12- |
| InChIKey |
UBUHTJUVKMIQQX-SEYXRHQNNA-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)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 |
