| SpectraBase Spectrum ID |
s5rvaU3hv6 |
| Name |
Ac2PIM1 18:1_18:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Diacylated phosphatidylinositol monomannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1022.594303070 u |
| Formula |
C51H91O18P |
| InChI |
InChI=1S/C51H91O18P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(53)64-36-38(66-41(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-65-70(62,63)69-50-47(60)45(58)44(57)46(59)49(50)68-51-48(61)43(56)42(55)39(35-52)67-51/h14,16,27,29,31,33,38-39,42-52,55-61H,3-13,15,17-26,28,30,32,34-37H2,1-2H3,(H,62,63)/b16-14-,29-27+,33-31+ |
| InChIKey |
SYMYKQLSCRGXSF-ZNQGNIPDSA-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(O)C2OP(O)(=O)OCC%10C%11)C(O)C(O)C1O.CCCCCC\C=C/CCCCCCCCCC(=O)O%10.CCCCCCCCCCCCC\C=C\C=C\C(=O)O%11 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
