| SpectraBase Spectrum ID |
6BaNThFzXvu |
| Name |
PI 13:1_18:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
790.463229331 u |
| Formula |
C40H71O13P |
| InChI |
InChI=1S/C40H71O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h8,10-11,13,16-17,32,35-40,43-47H,3-7,9,12,14-15,18-31H2,1-2H3,(H,48,49)/b10-8-,13-11-,17-16- |
| InChIKey |
AJKQERYYGBSPQB-MHAZYDJINA-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 |
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCC)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 |
