| SpectraBase Spectrum ID |
YgOPjRp5iO |
| Name |
Ac3PIM2 15:0_15:0_18:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Triacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1368.829841879 u |
| Formula |
C69H125O24P |
| InChI |
InChI=1S/C69H125O24P/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-54(72)86-49-52-57(75)59(77)64(82)69(90-52)92-66-62(80)60(78)61(79)65(91-68-63(81)58(76)56(74)51(46-70)89-68)67(66)93-94(83,84)87-48-50(88-55(73)45-42-39-36-33-29-24-21-18-15-12-9-6-3)47-85-53(71)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h35,38,41,44,50-52,56-70,74-82H,4-34,36-37,39-40,42-43,45-49H2,1-3H3,(H,83,84)/b38-35+,44-41+ |
| InChIKey |
NHICNYBGFPTBSL-MCKRAYGYSA-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 |
OCC1OC(OC2C(O)C(O)C(O)C(OC3OC(C%12)C(O)C(O)C3O)C2OP(O)(=O)OCC%10C%11)C(O)C(O)C1O.CCCCCCCCCCCCCCC(=O)O%10.CCCCCCCCCCCCCCC(=O)O%11.CCCCCCCCCCCCC\C=C\C=C\C(=O)O%12 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
